6-(5-methylthiophen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 252874
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c12c(c(cc(n2)c2sc(cc2)C)C(=O)O)cnn1C(C)C
• Canonical SMILES: Cc1ccc(s1)c1cc(C(=O)O)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C15H15N3O2S/c1-8(2)18-14-11(7-16-18)10(15(19)20)6-12(17-14)13-5-4-9(3)21-13/h4-8H,1-3H3,(H,19,20)
• InChIKey: JZBKIDOGVSZETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-methylthiophen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-6-(5-methylthiophen-2-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-isopropyl-6-(5-methylthien-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691201
• PubChem SID: 164308784
• PubChem CID: 16227479

CALCULATED PROPERTIES

• Acid pKa: 3.5117745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4756662
• LogD (pH = 7.4): 0.08473605
• Log P: 3.4568238
• Molar Refractivity: 92.2188 cm^3
• Polarizability: 32.236034 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.234

Product Information

• Purity: 95%