1-methyl-3-(propan-2-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 284065
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c12c(n(nc1C(C)C)C)sc(c2)C(=O)O
• Canonical SMILES: CC(c1nn(c2c1cc(s2)C(=O)O)C)C
• InChI: InChI=1S/C10H12N2O2S/c1-5(2)8-6-4-7(10(13)14)15-9(6)12(3)11-8/h4-5H,1-3H3,(H,13,14)
• InChIKey: XVYIJKPPQWYKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 3-isopropyl-1-methylthieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 1-methyl-3-(propan-2-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11185460
• PubChem SID: 180669596
• PubChem CID: 43145675

CALCULATED PROPERTIES

• Acid pKa: 3.304205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5364739
• LogD (pH = 7.4): -0.70574266
• Log P: 2.6023211
• Molar Refractivity: 68.1526 cm^3
• Polarizability: 22.237993 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.674

Product Information

• Purity: 95%