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1-(4-Chlorophenyl)-3-phenylpyrazole-4-propionic acid

PubChem CID
16218078
Structure
1-(4-Chlorophenyl)-3-phenylpyrazole-4-propionic acid_small.png
1-(4-Chlorophenyl)-3-phenylpyrazole-4-propionic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 870704-02-2
  • 1-(4-Chlorophenyl)-3-phenylpyrazole-4-propionic acid
  • 3-(1-(4-Chlorophenyl)-3-phenyl-1H-pyrazol-4-yl)propanoic acid
  • 3-[1-(4-CHLOROPHENYL)-3-PHENYLPYRAZOL-4-YL]PROPANOIC ACID
  • 3-[1-(4-Chlorophenyl)-3-phenyl-1H-pyrazol-4-yl]propanoic acid
Molecular Weight
326.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-07-16
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(4-Chlorophenyl)-3-phenylpyrazole-4-propionic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H15ClN2O2/c19-15-7-9-16(10-8-15)21-12-14(6-11-17(22)23)18(20-21)13-4-2-1-3-5-13/h1-5,7-10,12H,6,11H2,(H,22,23)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C=C1)C2=NN(C=C2CCC(=O)O)C3=CC=C(C=C3)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H15ClN2O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 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
326.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
326.0822054 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
326.0822054 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
55.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
392
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)

5 Chemical Vendors

6 Classification

6.1 UN GHS Classification

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/
    1-(4-Chlorophenyl)-3-phenyl-1H-pyrazole-4-propanoic acid
    https://commonchemistry.cas.org/detail?cas_rn=870704-02-2
  2. EPA DSSTox
    3-[1-(4-Chlorophenyl)-3-phenyl-1H-pyrazol-4-yl]propanoic acid
    https://comptox.epa.gov/dashboard/DTXSID10584740
  3. Wikidata
    3-[1-(4-Chlorophenyl)-3-phenyl-1H-pyrazol-4-yl]propanoic acid
    https://www.wikidata.org/wiki/Q82476449
  4. PubChem
  5. GHS Classification (UNECE)
CONTENTS