1-benzyl-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264289
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)cnn1Cc1ccccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1ccccc1)C1CC1
• InChI: InChI=1S/C17H15N3O2/c21-17(22)13-8-15(12-6-7-12)19-16-14(13)9-18-20(16)10-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,21,22)
• InChIKey: HQRULNZCJUTCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-6-cyclopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-benzyl-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09738931
• PubChem SID: 164320199
• PubChem CID: 16792134

CALCULATED PROPERTIES

• Acid pKa: 3.5222266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89175075
• LogD (pH = 7.4): -0.50593376
• Log P: 2.8629959
• Molar Refractivity: 92.9443 cm^3
• Polarizability: 31.487432 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.519

Product Information

• Purity: 95%