6-cyclopropyl-1-[(5-methylfuran-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264287
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)cnn1Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)Cn1ncc2c1nc(cc2C(=O)O)C1CC1
• InChI: InChI=1S/C16H15N3O3/c1-9-2-5-11(22-9)8-19-15-13(7-17-19)12(16(20)21)6-14(18-15)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3,(H,20,21)
• InChIKey: KPDPUJVMUXNWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-1-[(5-methylfuran-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-1-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-1-[(5-methylfuran-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09731387
• PubChem SID: 164320197
• PubChem CID: 16784646

CALCULATED PROPERTIES

• Acid pKa: 3.5221214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15149896
• LogD (pH = 7.4): -1.2461451
• Log P: 2.1228037
• Molar Refractivity: 90.4849 cm^3
• Polarizability: 30.15217 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%