1-(1-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 259796
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)C(c1ccccc1)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)cnn2C(c1ccccc1)C
• InChI: InChI=1S/C15H13N3O2/c1-10(11-5-3-2-4-6-11)18-14-12(9-17-18)7-13(8-16-14)15(19)20/h2-10H,1H3,(H,19,20)
• InChIKey: LPBQSRGEAVUYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-(1-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09047866
• PubChem SID: 164315706
• PubChem CID: 16775435

CALCULATED PROPERTIES

• Acid pKa: 3.791419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.657214
• LogD (pH = 7.4): -0.89822364
• Log P: 2.3684044
• Molar Refractivity: 85.3724 cm^3
• Polarizability: 28.606487 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.807

Product Information

• Purity: 95%