3-amino-1-(2-hydroxyethyl)-4-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 115642
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c12c(c(nn1CCO)N)C(CC(=O)N2)c1ccccc1
• Canonical SMILES: OCCn1nc(c2c1NC(=O)CC2c1ccccc1)N
• InChI: InChI=1S/C14H16N4O2/c15-13-12-10(9-4-2-1-3-5-9)8-11(20)16-14(12)18(17-13)6-7-19/h1-5,10,19H,6-8H2,(H2,15,17)(H,16,20)
• InChIKey: KUZAKXSNTXAHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107033
• PubChem CID: 71300262

CALCULATED PROPERTIES

• Acid pKa: 13.089177
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5275295
• LogD (pH = 7.4): 0.52999026
• Log P: 0.53002256
• Molar Refractivity: 88.2924 cm^3
• Polarizability: 28.093756 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.129

Product Information

• Purity: 95+%