N-(3-(4-butylphenyl)-1-phenyl-1H-pyrazol-5-yl)-2-chloroacetamide - ≥95% , CAS No.956411-51-1

CAS: 956411-51-1 Cat. No.: N988321 Molecular Weight: 367.900 EC Number: 965-224-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCC1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)CCl)C3=CC=CC=C3
• IUPAC Name: N-[5-(4-butylphenyl)-2-phenylpyrazol-3-yl]-2-chloroacetamide
• InChIKey: VEZWLYCLSCMUJV-UHFFFAOYSA-N
• INCHI: 1S/C21H22ClN3O/c1-2-3-7-16-10-12-17(13-11-16)19-14-20(23-21(26)15-22)25(24-19)18-8-5-4-6-9-18/h4-6,8-14H,2-3,7,15H2,1H3,(H,23,26)
• Molecular Weight: 367.900

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: N-arylamides Benzene and substituted derivatives Heteroaromatic compounds Chloroacetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - N-arylamide - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Alkyl halide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - 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: 367.900 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 367.145 Da
• Monoisotopic Mass: 367.145 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 433.000
• 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