(E)-1,5-dimethyl-4-((3-methyl-4-oxonaphthalen-1(4H)-ylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one , CAS No.294854-39-0

CAS: 294854-39-0 Cat. No.: E975465 Molecular Weight: 357.400 EC Number: 151-395-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4C1=O
• IUPAC Name: 1,5-dimethyl-4-[(3-methyl-4-oxonaphthalen-1-ylidene)amino]-2-phenylpyrazol-3-one
• InChIKey: FCVCYXFFXXFOJA-UHFFFAOYSA-N
• INCHI: 1S/C22H19N3O2/c1-14-13-19(17-11-7-8-12-18(17)21(14)26)23-20-15(2)24(3)25(22(20)27)16-9-5-4-6-10-16/h4-13H,1-3H3
• Molecular Weight: 357.400

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: Naphthalenes P-quinonimines Aryl ketones Pyrazolones Benzene and substituted derivatives Vinylogous amides Secondary ketimines Heteroaromatic compounds Azomethines Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Naphthalene - P-quinonimine - Quinonimine - Aryl ketone - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Azomethine - Heteroaromatic compound - Secondary ketimine - Vinylogous amide - Lactam - Ketone - Ketimine - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Imine - Aromatic heteropolycyclic 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: 357.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 357.148 Da
• Monoisotopic Mass: 357.148 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 743.000
• 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