4-(2,2-dicyano-1-phenylethyl)-5-hydroxy-3-methyl-1H-pyrazole-1-carbothioamide , CAS No.351419-60-8

CAS: 351419-60-8 Cat. No.: D994488 Molecular Weight: 311.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)N(N1)C(=S)N)C(C2=CC=CC=C2)C(C#N)C#N
• IUPAC Name: 4-(2,2-dicyano-1-phenylethyl)-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
• InChIKey: LGTLHGUAFIZIAO-UHFFFAOYSA-N
• INCHI: 1S/C15H13N5OS/c1-9-12(14(21)20(19-9)15(18)22)13(11(7-16)8-17)10-5-3-2-4-6-10/h2-6,11,13,19H,1H3,(H2,18,22)
• Molecular Weight: 311.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Benzene and substituted derivatives Vinylogous amides Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organosulfur compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Nitrile - Azacycle - Carbonitrile - Organic nitrogen compound - Cyanide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• 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: 311.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 311.084 Da
• Monoisotopic Mass: 311.084 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1