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1-(4-METHOXYPHENYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID , CAS No.218631-44-8
Basic Description
Synonyms
218631-44-8 | 1-(4-methoxyphenyl)-3-methyl-1H-pyrazole-5-carboxylic acid | 2-(4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid | 2-(4-METHOXY-PHENYL)-5-METHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID | 2-(4-methoxyphenyl)-5-methyl-2h-pyrazole-3-carboxylic acid | 1-(4-METHO
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
Methoxyanilines Pyrazole carboxylic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
INCHI
InChI=1S/C12H12N2O3/c1-8-7-11(12(15)16)14(13-8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,15,16)
InChIKey
KGDRXQSJRQQXCK-UHFFFAOYSA-N
Smiles
CC1=NN(C(=C1)C(=O)O)C2=CC=C(C=C2)OC
Isomeric SMILES
CC1=NN(C(=C1)C(=O)O)C2=CC=C(C=C2)OC
Molecular Weight
232.241
Reaxy-Rn
14418824
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14418824&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
232.230 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
232.085 Da
Monoisotopic Mass
232.085 Da
Topological Polar Surface Area
64.400 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
277.000
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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