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

• ChemBase ID: 239724
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c12n(nc(c1cc(s2)C(=O)O)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C14H12N2O2S/c1-8-5-3-4-6-11(8)16-13-10(9(2)15-16)7-12(19-13)14(17)18/h3-7H,1-2H3,(H,17,18)
• InChIKey: VNOUZONDYAPHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364249
• PubChem SID: 164295634
• PubChem CID: 16637061

CALCULATED PROPERTIES

• Acid pKa: 3.301268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4636455
• LogD (pH = 7.4): 0.22195941
• Log P: 3.6485016
• Molar Refractivity: 73.4507 cm^3
• Polarizability: 28.781792 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.184

Product Information

• Purity: 95%