1-methyl-5-[(4-methylphenyl)sulfanyl]-3-phenyl-1H-pyrazole-4-carbaldehyde , CAS No.318233-98-6

CAS: 318233-98-6 Cat. No.: M969631 Peso molecular: 308.4 PubChem CID: 2763765

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)SC2=C(C(=NN2C)C3=CC=CC=C3)C=O
• IUPAC Name: 1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbaldehyde
• InChIKey: XESMSCMMPAMZLI-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2OS/c1-13-8-10-15(11-9-13)22-18-16(12-21)17(19-20(18)2)14-6-4-3-5-7-14/h3-12H,1-2H3
• Isómeros SMILES: CC1=CC=C(C=C1)SC2=C(C(=NN2C)C3=CC=CC=C3)C=O
• PubChem CID: 2763765
• Peso molecular: 308.4

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 Thiophenol ethers Toluenes Aryl-aldehydes Vinylogous thioesters Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Diarylthioether - Aryl thioether - Thiophenol ether - Toluene - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Vinylogous thioester - Vinylogous amide - Heteroaromatic compound - Sulfenyl compound - Thioether - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aldehyde - 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: 308.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 308.098 Da
• Monoisotopic Mass: 308.098 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 364.000
• 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