4-((N-4-Methoxybenzylidene)amino)antipyrine , CAS No.32061-14-6

CAS: 32061-14-6 Cat. No.: N1031952 Molecular Weight: 321.400 EC Number: 666-351-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC=C(C=C3)OC
• IUPAC Name: 4-[(4-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
• InChIKey: ZGXWYJRISPAZPS-UHFFFAOYSA-N
• INCHI: 1S/C19H19N3O2/c1-14-18(20-13-15-9-11-17(24-3)12-10-15)19(23)22(21(14)2)16-7-5-4-6-8-16/h4-13H,1-3H3
• Molecular Weight: 321.400

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: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrazolones Vinylogous amides Heteroaromatic compounds Shiff bases Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Shiff base - Aldimine - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Imine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - 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: 321.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 321.148 Da
• Monoisotopic Mass: 321.148 Da
• Topological Polar Surface Area: 45.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 515.000
• 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