(E)-1,5-dimethyl-4-((4-methylbenzylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one , CAS No.936841-86-0

CAS: 936841-86-0 Cat. No.: E1271309 Peso molecular: 305.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C=NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
• IUPAC Name: 1,5-dimethyl-4-[(4-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
• InChIKey: YJPXEDWDLWNCAC-UHFFFAOYSA-N
• INCHI: 1S/C19H19N3O/c1-14-9-11-16(12-10-14)13-20-18-15(2)21(3)22(19(18)23)17-7-5-4-6-8-17/h4-13H,1-3H3
• Peso molecular: 305.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Toluenes Pyrazolones Vinylogous amides Heteroaromatic compounds Shiff bases Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Toluene - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Shiff base - Aldimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Imine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 305.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 305.153 Da
• Monoisotopic Mass: 305.153 Da
• Topological Polar Surface Area: 35.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 497.000
• 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