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

• ChemBase ID: 250336
• Molecular Formular: C19H14N4O2
• Molecular Mass: 330.34006
• Monoisotopic Mass: 330.11167571
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)cnn1Cc1ccncc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H14N4O2/c24-19(25)15-10-17(14-4-2-1-3-5-14)22-18-16(15)11-21-23(18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,24,25)
• InChIKey: KCTGBSZXRNRGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07345576
• PubChem SID: 164306246
• PubChem CID: 7064016

CALCULATED PROPERTIES

• Acid pKa: 3.5025775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2118114
• LogD (pH = 7.4): -0.3209638
• Log P: 1.6782569
• Molar Refractivity: 103.5609 cm^3
• Polarizability: 36.829567 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%