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Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate

PubChem CID
3292707
Structure
Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate_small.png
Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate_3D_Structure.png
Molecular Formula
Synonyms
  • methyl 3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoate
  • 512809-76-6
  • methyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
  • 3-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-propionic acid methyl ester
  • Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate
Molecular Weight
227.22 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-09-06
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C9H13N3O4/c1-6-9(12(14)15)7(2)11(10-6)5-4-8(13)16-3/h4-5H2,1-3H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

QNNZLHWFLKRMPN-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=C(C(=NN1CCC(=O)OC)C)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H13N3O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
227.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
227.09060590 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
227.09060590 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
89.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
278
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 1H NMR Spectra

Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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6 Chemical Vendors

7 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/
    Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate
    https://commonchemistry.cas.org/detail?cas_rn=512809-76-6
  2. EPA DSSTox
    Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate
    https://comptox.epa.gov/dashboard/DTXSID901217059
  3. SpectraBase
    METHYL-3-(3,5-DIMETHYL-4-NITRO-1H-PYRAZOL-1-YL)-PROPANOATE
    https://spectrabase.com/spectrum/G92TXSbyhIl
    methyl 3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoate
    https://spectrabase.com/spectrum/4KPiSj8rjNC
  4. PubChem
CONTENTS