(1-Methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-YL)methanol , CAS No.318247-69-7

CAS: 318247-69-7 Cat. No.: M1010551 Peso molecular: 364.39 PubChem CID: 1476565

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=C(C(=N1)C2=CC=CC=C2)CO)SC3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol
• InChIKey: AWHHXKDKURXYOF-UHFFFAOYSA-N
• INCHI: 1S/C18H15F3N2OS/c1-23-17(25-14-9-5-8-13(10-14)18(19,20)21)15(11-24)16(22-23)12-6-3-2-4-7-12/h2-10,24H,11H2,1H3
• Isómeros SMILES: CN1C(=C(C(=N1)C2=CC=CC=C2)CO)SC3=CC=CC(=C3)C(F)(F)F
• PubChem CID: 1476565
• Peso molecular: 364.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Diarylthioethers Trifluoromethylbenzenes Thiophenol ethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Diarylthioether - Trifluoromethylbenzene - Aryl thioether - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Thioether - Sulfenyl compound - Alcohol - Aromatic alcohol - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 364.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 364.086 Da
• Monoisotopic Mass: 364.086 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 431.000
• 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