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

• ChemBase ID: 115358
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: c12n(nc(c1c(cc(n2)c1ccccc1)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H17N3O4S/c1-11-16-14(18(22)23)9-15(12-5-3-2-4-6-12)19-17(16)21(20-11)13-7-8-26(24,25)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,22,23)
• InChIKey: SGLGEAIFKVQQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986485
• PubChem SID: 162100281
• PubChem CID: 44116719

CALCULATED PROPERTIES

• Acid pKa: 3.5176508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81108
• LogD (pH = 7.4): -2.2007487
• Log P: 1.0300415
• Molar Refractivity: 106.2477 cm^3
• Polarizability: 38.944492 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.75353

Product Information

• Purity: 95+%