3-methyl-1-[(4-methylphenyl)methyl]-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 232840
• Molecular Formular: C15H14N2O2S
• Molecular Mass: 286.34886
• Monoisotopic Mass: 286.0775987
• SMILES: c12c(cc(s2)C(=O)O)c(nn1Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C15H14N2O2S/c1-9-3-5-11(6-4-9)8-17-14-12(10(2)16-17)7-13(20-14)15(18)19/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: SUTBZZIEHFDKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(4-methylphenyl)methyl]-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-[(4-methylphenyl)methyl]thieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 3-methyl-1-(4-methylbenzyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD05263113
• PubChem SID: 164288750
• PubChem CID: 2113240

CALCULATED PROPERTIES

• Acid pKa: 3.3061473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.530827
• LogD (pH = 7.4): 0.28862804
• Log P: 3.5669441
• Molar Refractivity: 88.605 cm^3
• Polarizability: 29.87376 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.129

Product Information

• Purity: 95%