(3,5-dimethyl-1H-pyrazol-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone , CAS No.908230-70-6

CAS: 908230-70-6 Cat. No.: D1241222 Molecular Weight: 333.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3)C
• IUPAC Name: (3,5-dimethylpyrazol-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
• InChIKey: RIWQCEKNRGEUIY-UHFFFAOYSA-N
• INCHI: 1S/C16H19N3O3S/c1-12-11-13(2)19(17-12)16(20)14-5-7-15(8-6-14)23(21,22)18-9-3-4-10-18/h5-8,11H,3-4,9-10H2,1-2H3
• Molecular Weight: 333.4

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: Benzenesulfonamides Benzoic acids and derivatives Benzenesulfonyl compounds Organosulfonamides Sulfonyls Pyrrolidines Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpyrazole - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Organosulfonic acid amide - Azole - Pyrazole - Pyrrolidine - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - 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: 333.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 333.115 Da
• Monoisotopic Mass: 333.115 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 531.000
• 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