3-methyl-1-(6-methylpyridazin-3-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 249196
• Molecular Formular: C12H10N4O2S
• Molecular Mass: 274.2984
• Monoisotopic Mass: 274.05244658
• SMILES: c12n(nc(c1cc(s2)C(=O)O)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)n1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C12H10N4O2S/c1-6-3-4-10(14-13-6)16-11-8(7(2)15-16)5-9(19-11)12(17)18/h3-5H,1-2H3,(H,17,18)
• InChIKey: RRYLMYCIUKGPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(6-methylpyridazin-3-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-(6-methylpyridazin-3-yl)thieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 3-methyl-1-(6-methylpyridazin-3-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 164305106
• PubChem CID: 61965513

CALCULATED PROPERTIES

• Acid pKa: 3.4269574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52175176
• LogD (pH = 7.4): -1.7629646
• Log P: 1.2597018
• Molar Refractivity: 71.0209 cm^3
• Polarizability: 26.410143 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%