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

• ChemBase ID: 41880
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: c12c(n(nc1c1ccccc1)C)sc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2c1ccccc1)C
• InChI: 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)
• InChIKey: BVZJRZIDTOEFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25252-47-5
• MDL Number: MFCD01814512
• PubChem SID: 162046643
• PubChem CID: 2764166

CALCULATED PROPERTIES

• Acid pKa: 3.299124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1940409
• LogD (pH = 7.4): -0.047702305
• Log P: 3.3788273
• Molar Refractivity: 79.1239 cm^3
• Polarizability: 27.693775 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 270 °C; 267-270°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%