1-(3-chlorobenzoyl)-3,5-dimethyl-1H-pyrazole , CAS No.353241-43-7

CAS: 353241-43-7 Cat. No.: C988371 Molecular Weight: 234.69 PubChem CID: 2847058

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1C(=O)C2=CC(=CC=C2)Cl)C
• IUPAC Name: (3-chlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
• InChIKey: KUMAPKSXVRZRRF-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O/c1-8-6-9(2)15(14-8)12(16)10-4-3-5-11(13)7-10/h3-7H,1-2H3
• Isomeric SMILES: CC1=CC(=NN1C(=O)C2=CC(=CC=C2)Cl)C
• PubChem CID: 2847058
• Molecular Weight: 234.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives
        • Level5 Benzoylpyrazoles
          • Level6 N-benzoylpyrazoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Benzoylpyrazoles
• Direct Parent: N-benzoylpyrazoles
• Alternative Parents: 3-halobenzoic acids and derivatives Chlorobenzenes Aryl chlorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpyrazole - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoylpyrazoles. These are aromatic heterocyclic compounds containing a pyrazole ring that is N-substituted at the 1-position by a benzoyl 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: 234.680 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 234.056 Da
• Monoisotopic Mass: 234.056 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 272.000
• 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