1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid - ≥95% , CAS No.25252-47-5

CAS: 25252-47-5 Cat. No.: M1071600 Molecular Weight: 258.3 EC Number: 857-691-4 PubChem CID: 2764166

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(S2)C(=O)O)C(=N1)C3=CC=CC=C3
• IUPAC Name: 1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carboxylic acid
• InChIKey: BVZJRZIDTOEFJF-UHFFFAOYSA-N
• INCHI: 1S/C13H10N2O2S/c1-15-12-9(7-10(18-12)13(16)17)11(14-15)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)
• Isomeric SMILES: CN1C2=C(C=C(S2)C(=O)O)C(=N1)C3=CC=CC=C3
• PubChem CID: 2764166
• Molecular Weight: 258.3

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 2,3,5-trisubstituted thiophenes Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids 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 - Thiophene carboxylic acid - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Carboxylic acid derivative - Carboxylic acid - 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

• Melt Point(°C): 267-270°
• Molecular Weight: 258.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 258.046 Da
• Monoisotopic Mass: 258.046 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 333.000
• 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