1-ethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 252796
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12c(nc(cc1C(=O)O)c1ccccc1)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1nc(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H13N3O2/c1-2-18-14-12(9-16-18)11(15(19)20)8-13(17-14)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,19,20)
• InChIKey: ADCBMNIKBFUALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-ethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06805346
• PubChem SID: 164308706
• PubChem CID: 16227432

CALCULATED PROPERTIES

• Acid pKa: 3.5150294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6390768
• LogD (pH = 7.4): -0.7538988
• Log P: 2.61724
• Molar Refractivity: 85.8538 cm^3
• Polarizability: 29.975567 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 3.542

Product Information

• Purity: 95%