1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-ol

• ChemBase ID: 253347
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c12n(ncc1c(cc(n2)O)C)C1CCCC1
• Canonical SMILES: Oc1cc(C)c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C12H15N3O/c1-8-6-11(16)14-12-10(8)7-13-15(12)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,14,16)
• InChIKey: OWTCGDKEYSLZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-ol
• IUPAC Traditional name: 1-cyclopentyl-4-methylpyrazolo[3,4-b]pyridin-6-ol
• Synonyms: 1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-ol

Database IDs

• MDL Number: MFCD09040459
• PubChem SID: 164309257
• PubChem CID: 16227769

CALCULATED PROPERTIES

• Acid pKa: 11.684817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7287736
• LogD (pH = 7.4): 2.7287664
• Log P: 2.7287889
• Molar Refractivity: 72.8336 cm^3
• Polarizability: 23.848417 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%