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2-(4-aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one

PubChem CID
80815
Structure
2-(4-aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one_small.png
2-(4-aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one_3D_Structure.png
Molecular Formula
Synonyms
  • 6402-08-0
  • 2-(4-Aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
  • 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one
  • 2-Pyrazolin-5-one, 1-(p-aminophenyl)-3-methyl-
  • 1-(4-aminophenyl)-3-methyl-1H-pyrazol-5(4H)-one
Molecular Weight
189.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(4-aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H11N3O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6,11H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

VNXUPEPDMYVBQY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=NN(C(=O)C1)C2=CC=C(C=C2)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H11N3O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Deprecated CAS

313050-25-8

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 ChEMBL ID

2.3.6 DSSTox Substance ID

2.3.7 Nikkaji Number

2.3.8 NSC Number

2.3.9 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
189.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
189.090211983 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
189.090211983 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
58.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
267
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Instrument Name
Bruker WM-360
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
400196
Library
Main library
Total Peaks
41
m/z Top Peak
189
m/z 2nd Highest
120
m/z 3rd Highest
92
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2 of 2
Source of Spectrum
JX-2015-5-166
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 UV Spectra

4.3.1 UV-VIS Spectra

1 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.4 IR Spectra

4.4.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
PFALTZ & BAUER, INC., WATERBURY, CONNECTICUT
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Bruker IFS 85
Technique
KBr-Pellet
Source of Sample
Hoechst AG, Frankfurt
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Wiley References

7.4 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChemIDplus

10.2 NORMAN Suspect List Exchange Classification

10.3 EPA DSSTox Classification

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    1-(4-Aminophenyl)-3-methyl-5-pyrazolone
    https://commonchemistry.cas.org/detail?cas_rn=6402-08-0
  2. ChemIDplus
    2-(4-Aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0006402080
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. EPA DSSTox
    2-(4-Aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
    https://comptox.epa.gov/dashboard/DTXSID00214004
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    2-(4-aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
    https://echa.europa.eu/substance-information/-/substanceinfo/100.026.380
  6. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    3H-Pyrazol-3-one, 2-(4-aminophenyl)-2,4-dihydro-5-methyl-
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5H4KVS3DR4
  7. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  8. Japan Chemical Substance Dictionary (Nikkaji)
  9. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    3H-pyrazol-3-one, 2-(4-aminophenyl)-2,4-dihydro-5-methyl-
    http://www.nist.gov/srd/nist1a.cfm
  10. SpectraBase
    3H-pyrazol-3-one, 2-(4-aminophenyl)-2,4-dihydro-5-methyl-
    https://spectrabase.com/spectrum/5p87fQtWOAG
    1-(p-AMINOPHENYL)-3-METHYL-2-PYRAZOLIN-5-ONE
    https://spectrabase.com/spectrum/16uXX78Mu4I
    2-(4-Aminophenyl)-2,4-dihydro-5-methyl-3-pyrazolone
    https://spectrabase.com/spectrum/JPt9htASwX5
    1-(p-aminophenyl)-3-methyl-2-pyrazolin-5-one
    https://spectrabase.com/spectrum/7RxKOGpC5sr
    1-(p-aminophenyl)-3-methyl-2-pyrazolin-5-one
    https://spectrabase.com/spectrum/It2felV8vWM
    2-(4-Amino-phenyl)-2,4-dihydro-5-methyl-3-pyrazolone
    https://spectrabase.com/spectrum/DHS7JTvai1k
  11. Springer Nature
  12. Wikidata
    2-(4-Aminophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
    https://www.wikidata.org/wiki/Q83089710
  13. Wiley
  14. PubChem
  15. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  16. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  17. PATENTSCOPE (WIPO)
CONTENTS