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

• ChemBase ID: 244715
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: c12n(nc(c1c(cc(n2)C1CC1)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C15H17N3O4S/c1-8-13-11(15(19)20)6-12(9-2-3-9)16-14(13)18(17-8)10-4-5-23(21,22)7-10/h6,9-10H,2-5,7H2,1H3,(H,19,20)
• InChIKey: GENJQCQDMUDBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382834
• PubChem SID: 164300625
• PubChem CID: 4961801

CALCULATED PROPERTIES

• Acid pKa: 3.52604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9259075
• LogD (pH = 7.4): -3.3204098
• Log P: -0.09348642
• Molar Refractivity: 93.4742 cm^3
• Polarizability: 32.79695 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%