3-amino-1-methyl-4-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 115591
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: c12c(c(nn1C)N)C(c1sccc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2cccs2)c2c(N1)n(C)nc2N
• InChI: InChI=1S/C11H12N4OS/c1-15-11-9(10(12)14-15)6(5-8(16)13-11)7-3-2-4-17-7/h2-4,6H,5H2,1H3,(H2,12,14)(H,13,16)
• InChIKey: UHSIAJLUGHMBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-4-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-amino-1-methyl-4-(thiophen-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-amino-1-methyl-4-(2-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

Database IDs

• MDL Number: MFCD11986681
• PubChem SID: 162100109
• PubChem CID: 44116766

CALCULATED PROPERTIES

• Acid pKa: 13.118612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1301762
• LogD (pH = 7.4): 1.1329694
• Log P: 1.133006
• Molar Refractivity: 78.967 cm^3
• Polarizability: 24.322163 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.0030

Product Information

• Purity: 95+%