1-(1-cyclopropylethyl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-ol

• ChemBase ID: 253349
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c12n(ncc1c(cc(n2)O)C)C(C1CC1)C
• Canonical SMILES: Oc1cc(C)c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C12H15N3O/c1-7-5-11(16)14-12-10(7)6-13-15(12)8(2)9-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,14,16)
• InChIKey: CQPZGBQVMVGDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040461
• PubChem SID: 164309259
• PubChem CID: 16227771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.571224
• LogD (pH = 7.4): 2.5712168
• Log P: 2.5712392
• Molar Refractivity: 72.7812 cm^3
• Polarizability: 23.848417 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.684816

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%