3-[4-(ethylthio)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde - ≥95% , CAS No.957014-27-6

CAS: 957014-27-6 Cat. No.: E1038040 Molecular Weight: 308.400 EC Number: 130-001-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCSC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=CC=C3
• IUPAC Name: 3-(4-ethylsulfanylphenyl)-1-phenylpyrazole-4-carbaldehyde
• InChIKey: VKGVBUPMCCGOTA-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2OS/c1-2-22-17-10-8-14(9-11-17)18-15(13-21)12-20(19-18)16-6-4-3-5-7-16/h3-13H,2H2,1H3
• Molecular Weight: 308.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Thiophenol ethers Aryl-aldehydes Alkylarylthioethers Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Aryl thioether - Thiophenol ether - Aryl-aldehyde - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thioether - Azacycle - Sulfenyl compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 308.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• 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: 351.000
• 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