methyl 1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate , CAS No.672951-51-8

CAS: 672951-51-8 Cat. No.: M1001036 Molecular Weight: 272.33 PubChem CID: 1480842

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(S2)C(=O)OC)C(=N1)C3=CC=CC=C3
• IUPAC Name: methyl 1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carboxylate
• InChIKey: WMNAUDIZVVPCMT-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O2S/c1-16-13-10(8-11(19-13)14(17)18-2)12(15-16)9-6-4-3-5-7-9/h3-8H,1-2H3
• Isomeric SMILES: CN1C2=C(C=C(S2)C(=O)OC)C(=N1)C3=CC=CC=C3
• PubChem CID: 1480842
• Molecular Weight: 272.33

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: Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Benzene and substituted derivatives Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Methyl ester - Thiophene - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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: 272.320 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 272.062 Da
• Monoisotopic Mass: 272.062 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 346.000
• 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