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

• ChemBase ID: 264395
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)cnn1Cc1ccncc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1ccncc1)C1CC1
• InChI: InChI=1S/C16H14N4O2/c21-16(22)12-7-14(11-1-2-11)19-15-13(12)8-18-20(15)9-10-3-5-17-6-4-10/h3-8,11H,1-2,9H2,(H,21,22)
• InChIKey: RKQIQBKHEOBJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737253
• PubChem SID: 164320305
• PubChem CID: 16790470

CALCULATED PROPERTIES

• Acid pKa: 3.509874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.091798194
• LogD (pH = 7.4): -1.4416015
• Log P: 0.55794144
• Molar Refractivity: 90.7874 cm^3
• Polarizability: 30.598616 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%