3,5-dimethyl-4-(phenylsulfanyl)-1-(3,4,5-trimethoxybenzoyl)-1H-pyrazole , CAS No.368861-22-7

CAS: 368861-22-7 Cat. No.: D936937 Peso molecular: 398.500 Número EC: 122-187-9

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C)SC3=CC=CC=C3
• IUPAC Name: (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
• InChIKey: CQEQIRQYAGEPQK-UHFFFAOYSA-N
• INCHI: 1S/C21H22N2O4S/c1-13-20(28-16-9-7-6-8-10-16)14(2)23(22-13)21(24)15-11-17(25-3)19(27-5)18(12-15)26-4/h6-12H,1-5H3
• Peso molecular: 398.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Benzoylpyrazoles
• Direct Parent: N-benzoylpyrazoles
• Alternative Parents: Diarylthioethers Benzoic acids and derivatives Thiophenol ethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpyrazole - Diarylthioether - Benzoic acid or derivatives - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Thiophenol ether - Methoxybenzene - Alkyl aryl ether - Azole - Pyrazole - Heteroaromatic compound - Sulfenyl compound - Ether - Thioether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 398.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 398.13 Da
• Monoisotopic Mass: 398.13 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 503.000
• 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