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

• ChemBase ID: 253234
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c12c(c(cc(=O)[nH]2)C)cnn1C(C)C
• Canonical SMILES: O=c1cc(C)c2c([nH]1)n(nc2)C(C)C
• InChI: InChI=1S/C10H13N3O/c1-6(2)13-10-8(5-11-13)7(3)4-9(14)12-10/h4-6H,1-3H3,(H,12,14)
• InChIKey: ZHGDXHBJBQMPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-isopropyl-4-methyl-7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-isopropyl-4-methyl-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

Database IDs

• MDL Number: MFCD09040398
• PubChem SID: 164309144
• PubChem CID: 16227711

CALCULATED PROPERTIES

• Acid pKa: 13.625885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1870708
• LogD (pH = 7.4): 1.1870707
• Log P: 1.187071
• Molar Refractivity: 66.8853 cm^3
• Polarizability: 20.253365 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%