1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 253345
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c12n(ncc1c(cc(n2)OS(=O)(=O)c1ccc(cc1)C)C)C1CCCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1cc(C)c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C19H21N3O3S/c1-13-7-9-16(10-8-13)26(23,24)25-18-11-14(2)17-12-20-22(19(17)21-18)15-5-3-4-6-15/h7-12,15H,3-6H2,1-2H3
• InChIKey: SYRURJRNCVMQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-cyclopentyl-4-methylpyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• Synonyms: 1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD09040458
• PubChem SID: 164309255
• PubChem CID: 16227768

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7625895
• LogD (pH = 7.4): 4.7626014
• Log P: 4.7626014
• Molar Refractivity: 110.7763 cm^3
• Polarizability: 39.411564 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.76

Product Information

• Purity: 95%