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

• ChemBase ID: 252553
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c12c(c(cc(c3c(sc(c3)C)C)n2)C(=O)O)cnn1C(C)C
• Canonical SMILES: Cc1sc(c(c1)c1cc(C(=O)O)c2c(n1)n(nc2)C(C)C)C
• InChI: InChI=1S/C16H17N3O2S/c1-8(2)19-15-13(7-17-19)12(16(20)21)6-14(18-15)11-5-9(3)22-10(11)4/h5-8H,1-4H3,(H,20,21)
• InChIKey: MNCMXNMCWCOWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691115
• PubChem SID: 164308463
• PubChem CID: 16227285

CALCULATED PROPERTIES

• Acid pKa: 3.51425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1271474
• LogD (pH = 7.4): 0.73462754
• Log P: 4.1059785
• Molar Refractivity: 97.491 cm^3
• Polarizability: 33.989487 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.223

Product Information

• Purity: 95%