6-(pyridin-3-yl)-1-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 253153
• Molecular Formular: C17H12N4O2S
• Molecular Mass: 336.36778
• Monoisotopic Mass: 336.06809664
• SMILES: c12c(c(cc(n2)c2cnccc2)C(=O)O)cnn1Cc1sccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1cccs1)c1cccnc1
• InChI: InChI=1S/C17H12N4O2S/c22-17(23)13-7-15(11-3-1-5-18-8-11)20-16-14(13)9-19-21(16)10-12-4-2-6-24-12/h1-9H,10H2,(H,22,23)
• InChIKey: FXFVPHZZKFYNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-3-yl)-1-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(pyridin-3-yl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-pyridin-3-yl-1-(thien-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08729221
• PubChem SID: 164309063
• PubChem CID: 16227657

CALCULATED PROPERTIES

• Acid pKa: 3.4364393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8067414
• LogD (pH = 7.4): -0.64680016
• Log P: 1.7990812
• Molar Refractivity: 100.4508 cm^3
• Polarizability: 35.47623 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.989

Product Information

• Purity: 95%