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4-Chloro-3-methyl-1H-pyrazole-5-carboxylic acid - ≥95%, high purity , CAS No.29400-84-8
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazole carboxylic acids and derivatives
Alternative Parents
Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid
INCHI
InChI=1S/C5H5ClN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
InChIKey
FWSYEYQXPSSQMV-UHFFFAOYSA-N
Smiles
CC1=C(C(=NN1)C(=O)O)Cl
Isomeric SMILES
CC1=C(C(=NN1)C(=O)O)Cl
PubChem CID
17688981
Molecular Weight
160.56
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
160.560 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
160.004 Da
Monoisotopic Mass
160.004 Da
Topological Polar Surface Area
66.000 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
153.000
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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