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1-(4-CHLOROPHENYL)-3-PHENYL-1H-PYRAZOLE-5-CARBOXYLIC ACID , CAS No.618101-90-9
Basic Description
Synonyms
618101-90-9 | 1-(4-chlorophenyl)-3-phenyl-1H-pyrazole-5-carboxylic acid | 2-(4-chlorophenyl)-5-phenylpyrazole-3-carboxylic acid | 2-(4-CHLORO-PHENYL)-5-PHENYL-2H-PYRAZOLE-3-CARBOXYLIC ACID | DTXSID30355651 | MFCD05150589 | AKOS022631661 | CS-0363590 | 1-(4-chlorophenyl)-
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrazoles
Alternative Parents
Pyrazole carboxylic acids and derivatives Chlorobenzenes Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-(4-chlorophenyl)-5-phenylpyrazole-3-carboxylic acid
INCHI
InChI=1S/C16H11ClN2O2/c17-12-6-8-13(9-7-12)19-15(16(20)21)10-14(18-19)11-4-2-1-3-5-11/h1-10H,(H,20,21)
InChIKey
CIIAUVPHUMDQBA-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Cl
Isomeric SMILES
C1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Cl
PubChem CID
811977
Molecular Weight
298.731
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
298.720 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
298.051 Da
Monoisotopic Mass
298.051 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
365.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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