2-methyl-6-(thiophen-2-yl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 115333
• Molecular Formular: C11H9N3OS
• Molecular Mass: 231.27366
• Monoisotopic Mass: 231.04663292
• SMILES: c12c(c(=O)n([nH]1)C)ccc(n2)c1sccc1
• Canonical SMILES: Cn1[nH]c2c(c1=O)ccc(n2)c1cccs1
• InChI: InChI=1S/C11H9N3OS/c1-14-11(15)7-4-5-8(12-10(7)13-14)9-3-2-6-16-9/h2-6H,1H3,(H,12,13)
• InChIKey: CBZAXNJRLGFLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(thiophen-2-yl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 2-methyl-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 2-methyl-6-(2-thienyl)-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD12401733
• PubChem SID: 162100240
• PubChem CID: 33676933

CALCULATED PROPERTIES

• Acid pKa: 10.986163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0134022
• LogD (pH = 7.4): 3.013416
• Log P: 3.0135283
• Molar Refractivity: 63.4664 cm^3
• Polarizability: 24.127901 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.67453

Product Information

• Purity: 95+%