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5-Methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid - 95%, high purity , CAS No.15409-48-0
Basic Description
Synonyms
J-009068 | MLS000104688 | Cambridge id 5110080 | CCG-323120 | 5-methyl-1,3-diphenylpyrazole-4-carboxylic acid | AE-848/02141025 | AKOS000304109 | STK096154 | BBL007219 | MFCD00510082 | AMY31400 | HMS2300N13 | EN300-264802 | A809498 | F2167-3923 | F10415 |
Specifications & Purity
≥95%
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 Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Pyrazole-4-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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.
Associated Targets(Human)
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
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
INCHI
InChI=1S/C17H14N2O2/c1-12-15(17(20)21)16(13-8-4-2-5-9-13)18-19(12)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21)
InChIKey
FWIYNXGMTSTQBJ-UHFFFAOYSA-N
Smiles
CC1=C(C(=NN1C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
Isomeric SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
Molecular Weight
278.3
Reaxy-Rn
245213
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=245213&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
278.300 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
278.106 Da
Monoisotopic Mass
278.106 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
362.000
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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