1-[(4-ethylphenyl)methyl]-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 250531
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12c(n(nc2)Cc2ccc(cc2)CC)nc(cc1C(=O)O)C
• Canonical SMILES: CCc1ccc(cc1)Cn1ncc2c1nc(C)cc2C(=O)O
• InChI: InChI=1S/C17H17N3O2/c1-3-12-4-6-13(7-5-12)10-20-16-15(9-18-20)14(17(21)22)8-11(2)19-16/h4-9H,3,10H2,1-2H3,(H,21,22)
• InChIKey: YXAPTGNGBICIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-ethylphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(4-ethylbenzyl)-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07352289
• PubChem SID: 164306441
• PubChem CID: 7131207

CALCULATED PROPERTIES

• Acid pKa: 3.5237768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0713996
• LogD (pH = 7.4): -0.32727203
• Log P: 3.0411897
• Molar Refractivity: 95.1873 cm^3
• Polarizability: 32.137897 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.21

Product Information

• Purity: 95%