(3-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone , CAS No.312586-90-6

CAS: 312586-90-6 Cat. No.: M1230743 Molecular Weight: 401.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C4
• IUPAC Name: [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
• InChIKey: KBLHBVPAEBBJKD-UHFFFAOYSA-N
• INCHI: 1S/C23H19N3O4/c1-30-20-12-10-16(11-13-20)21-15-22(18-8-5-9-19(14-18)26(28)29)25(24-21)23(27)17-6-3-2-4-7-17/h2-14,22H,15H2,1H3
• Molecular Weight: 401.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzoic acids and derivatives Anisoles Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Pyrazolines Azacyclic compounds Carboxylic acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrazoline - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Azacycle - Organic oxoazanium - Organic salt - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 401.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 401.138 Da
• Monoisotopic Mass: 401.138 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 647.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1