6-(2,5-dimethylfuran-3-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 252519
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c12c(c(cc(c3c(oc(c3)C)C)n2)C(=O)O)cnn1C(C)C
• Canonical SMILES: Cc1oc(c(c1)c1cc(C(=O)O)c2c(n1)n(nc2)C(C)C)C
• InChI: InChI=1S/C16H17N3O3/c1-8(2)19-15-13(7-17-19)12(16(20)21)6-14(18-15)11-5-9(3)22-10(11)4/h5-8H,1-4H3,(H,20,21)
• InChIKey: RRQFGCODIWNTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylfuran-3-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(2,5-dimethylfuran-3-yl)-1-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-(2,5-dimethyl-3-furyl)-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444371
• PubChem SID: 164308429
• PubChem CID: 16227263

CALCULATED PROPERTIES

• Acid pKa: 3.5135565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5937063
• LogD (pH = 7.4): -0.7983726
• Log P: 2.573183
• Molar Refractivity: 93.0854 cm^3
• Polarizability: 32.211952 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.725

Product Information

• Purity: 95%