1-(4-Bromophenyl)-3-(4-chlorophenyl)-1H-pyrazole-5-carboxylic acid , CAS No.618102-43-5

CAS: 618102-43-5 Cat. No.: B1009933 Molecular Weight: 377.62 EC Number: 648-837-6 PubChem CID: 3281091

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Br)Cl
• IUPAC Name: 2-(4-bromophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylic acid
• InChIKey: OMZRYNOJVXGJHV-UHFFFAOYSA-N
• INCHI: 1S/C16H10BrClN2O2/c17-11-3-7-13(8-4-11)20-15(16(21)22)9-14(19-20)10-1-5-12(18)6-2-10/h1-9H,(H,21,22)
• Isomeric SMILES: C1=CC(=CC=C1C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Br)Cl
• PubChem CID: 3281091
• Molecular Weight: 377.62

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: Pyrazole carboxylic acids and derivatives Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organochloride - 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: 377.620 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 375.961 Da
• Monoisotopic Mass: 375.961 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 396.000
• 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