3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 122213
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: c12c(cc(s2)C(=O)O)c(nn1c1ccccc1)C
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C13H10N2O2S/c1-8-10-7-11(13(16)17)18-12(10)15(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)
• InChIKey: KIBNFCSPPOYXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 24086-27-9
• MDL Number: MFCD01244991
• PubChem SID: 162216566
• PubChem CID: 802154

CALCULATED PROPERTIES

• Acid pKa: 3.30129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9502253
• LogD (pH = 7.4): -0.29146168
• Log P: 3.13508
• Molar Refractivity: 68.4095 cm^3
• Polarizability: 27.019272 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.801

Product Information

• Purity: 95%