1-(1,1-dioxo-1λ6-thiolan-3-yl)-6-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 115356
• Molecular Formular: C19H19N3O5S
• Molecular Mass: 401.43626
• Monoisotopic Mass: 401.10454172
• SMILES: c12n(nc(c1c(cc(n2)c1ccc(cc1)OC)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)n(nc2C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H19N3O5S/c1-11-17-15(19(23)24)9-16(12-3-5-14(27-2)6-4-12)20-18(17)22(21-11)13-7-8-28(25,26)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,23,24)
• InChIKey: VYKJXHTVPHRWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-6-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986483
• PubChem SID: 162100057
• PubChem CID: 44116717

CALCULATED PROPERTIES

• Acid pKa: 3.5177624
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.96868926
• LogD (pH = 7.4): -2.3584
• Log P: 0.87225205
• Molar Refractivity: 112.7109 cm^3
• Polarizability: 41.47344 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.70953

Product Information

• Purity: 95+%