3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-phenyl-2-propen-1-one , CAS No.1164493-09-7

CAS: 1164493-09-7 Cat. No.: D988538 Molecular Weight: 226.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=NN1C)/C=C/C(=O)C2=CC=CC=C2
• IUPAC Name: (E)-3-(1,5-dimethylpyrazol-4-yl)-1-phenylprop-2-en-1-one
• InChIKey: XDVKDZVWJIOJBT-CMDGGOBGSA-N
• INCHI: 1S/C14H14N2O/c1-11-13(10-15-16(11)2)8-9-14(17)12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+
• Molecular Weight: 226.270

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Pyrazoles Heteroaromatic compounds Enones Acryloyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Acryloyl-group - Azole - Enone - Pyrazole - Alpha,beta-unsaturated ketone - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 226.270 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 226.111 Da
• Monoisotopic Mass: 226.111 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1