4-(3-(4-bromophenyl)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid , CAS No.312586-94-0

CAS: 312586-94-0 Cat. No.: B959020 Peso molecular: 431.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1C2CC(=NN2C(=O)CCC(=O)O)C3=CC=C(C=C3)Br
• IUPAC Name: 4-[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• InChIKey: WJPLXRUTKRWWBO-UHFFFAOYSA-N
• INCHI: 1S/C20H19BrN2O4/c1-27-18-5-3-2-4-15(18)17-12-16(13-6-8-14(21)9-7-13)22-23(17)19(24)10-11-20(25)26/h2-9,17H,10-12H2,1H3,(H,25,26)
• Peso molecular: 431.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Bromobenzenes Alkyl aryl ethers Aryl bromides Pyrazolines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anisole - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrazoline - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 431.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 430.053 Da
• Monoisotopic Mass: 430.053 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 574.000
• 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