1,5-dimethyl-4-{[(E)-(3-nitrophenyl)methylidene]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one , CAS No.690764

CAS: 690764 Cat. No.: D1240856 Molecular Weight: 336.3

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(=CC=C3)[N+](=O)[O-]
• IUPAC Name: 1,5-dimethyl-4-[(3-nitrophenyl)methylideneamino]-2-phenylpyrazol-3-one
• InChIKey: KJSZNFBWGBNEAU-UHFFFAOYSA-N
• INCHI: 1S/C18H16N4O3/c1-13-17(19-12-14-7-6-10-16(11-14)22(24)25)18(23)21(20(13)2)15-8-4-3-5-9-15/h3-12H,1-2H3
• Molecular Weight: 336.3

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: Nitrobenzenes Nitroaromatic compounds Pyrazolones Vinylogous amides Heteroaromatic compounds Shiff bases Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - C-nitro compound - Organic nitro compound - Shiff base - Aldimine - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Imine - Organic oxygen compound - Organic oxide - Organic cation - 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: 336.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 336.122 Da
• Monoisotopic Mass: 336.122 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 590.000
• 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