ethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate - ≥97% , CAS No.296262-43-6

CAS: 296262-43-6 Cat. No.: E1030034 Peso molecular: 286.400 Número EC: 134-264-4

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC2=C(S1)N(N=C2C)C3=CC=CC=C3
• IUPAC Name: ethyl 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate
• InChIKey: ALIGMCLBODTFRV-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O2S/c1-3-19-15(18)13-9-12-10(2)16-17(14(12)20-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• Peso molecular: 286.400

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: Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Monocyclic benzene moiety - Benzenoid - Thiophene - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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: 286.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 286.078 Da
• Monoisotopic Mass: 286.078 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 360.000
• 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