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

• ChemBase ID: 237823
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: c12c(cc(s2)C(=O)O)c(nn1CC(C)C)C
• Canonical SMILES: CC(Cn1nc(c2c1sc(c2)C(=O)O)C)C
• InChI: InChI=1S/C11H14N2O2S/c1-6(2)5-13-10-8(7(3)12-13)4-9(16-10)11(14)15/h4,6H,5H2,1-3H3,(H,14,15)
• InChIKey: HCMVRUJVLRJVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylpropyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-(2-methylpropyl)thieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 1-isobutyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06655102
• PubChem SID: 164293733
• PubChem CID: 4342570

CALCULATED PROPERTIES

• Acid pKa: 3.306989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5372695
• LogD (pH = 7.4): -0.7049547
• Log P: 2.5616624
• Molar Refractivity: 72.6954 cm^3
• Polarizability: 24.069326 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.319

Product Information

• Purity: 95%