6-cyclopropyl-3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264234
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: n1(c2c(c(cc(n2)C2CC2)C(=O)O)c(n1)C)c1ncccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2c1ccccn1)C1CC1
• InChI: InChI=1S/C16H14N4O2/c1-9-14-11(16(21)22)8-12(10-5-6-10)18-15(14)20(19-9)13-4-2-3-7-17-13/h2-4,7-8,10H,5-6H2,1H3,(H,21,22)
• InChIKey: JJUMUYPEXZXUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-3-methyl-1-(pyridin-2-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09728163
• PubChem SID: 164320144
• PubChem CID: 16781465

CALCULATED PROPERTIES

• Acid pKa: 3.5223753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32701433
• LogD (pH = 7.4): -1.0663096
• Log P: 2.166154
• Molar Refractivity: 80.5381 cm^3
• Polarizability: 30.609129 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%