4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid - ≥90% , CAS No.956705-43-4

CAS: 956705-43-4 Cat. No.: D1028926 Molecular Weight: 324.34 EC Number: 998-227-1 PubChem CID: 1478012

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=CN(N=C2C(=O)O)C3=CC=CC=C3)OC
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
• InChIKey: MSYZXDXEOGMMEE-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O4/c1-23-15-9-8-12(10-16(15)24-2)14-11-20(19-17(14)18(21)22)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,22)
• Isomeric SMILES: COC1=C(C=C(C=C1)C2=CN(N=C2C(=O)O)C3=CC=CC=C3)OC
• PubChem CID: 1478012
• Molecular Weight: 324.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Dimethoxybenzenes Pyrazole carboxylic acids and derivatives Phenoxy compounds 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 - O-dimethoxybenzene - Dimethoxybenzene - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 324.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 324.111 Da
• Monoisotopic Mass: 324.111 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 427.000
• 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