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3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-propanol

PubChem CID
2763521
Structure
3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-propanol_small.png
3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-propanol_3D_Structure.png
Molecular Formula
Synonyms
  • 169213-78-9
  • 3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-propanol
  • 3-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)propan-1-ol
  • 3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
  • 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
Molecular Weight
194.15 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-propanol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H9F3N2O/c8-7(9,10)6-5(2-1-3-13)4-11-12-6/h4,13H,1-3H2,(H,11,12)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

MAJMCQXRRMHIEJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=NNC(=C1CCCO)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H9F3N2O
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

169213-78-9

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
194.15 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
194.06669740 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
194.06669740 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
48.9 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
162
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2011.04.04)

3.2 SpringerMaterials Properties

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
KC-0-1042-4
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEMBL Target Tree

9.2 PFAS and Fluorinated Organic Compounds in PubChem

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. 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
  2. EPA DSSTox
    3-[5-(Trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
    https://comptox.epa.gov/dashboard/DTXSID00376994
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. SpectraBase
    4-(3-HYDROXYPROPYL)-3-TRIFLUOROMETHYL-PYRAZOL
    https://spectrabase.com/spectrum/1zKdMYa4cK
    3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-propanol
    https://spectrabase.com/spectrum/3fjUf97MTp
  5. SpringerMaterials
  6. Wikidata
    3-[5-(Trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
    https://www.wikidata.org/wiki/Q82165990
  7. PubChem
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  9. PATENTSCOPE (WIPO)
CONTENTS