3-cyclopropyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 257348
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c12c(n(nc1C1CC1)c1ccccc1)ncc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(nn2c1ccccc1)C1CC1
• InChI: InChI=1S/C16H13N3O2/c20-16(21)11-8-13-14(10-6-7-10)18-19(15(13)17-9-11)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,20,21)
• InChIKey: LBIZCXPTHATMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-cyclopropyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09043618
• PubChem SID: 164313258
• PubChem CID: 16771321

CALCULATED PROPERTIES

• Acid pKa: 3.7882326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.08113
• LogD (pH = 7.4): -0.4720872
• Log P: 2.7964811
• Molar Refractivity: 77.79 cm^3
• Polarizability: 30.3952 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 3.382

Product Information

• Purity: 95%