4-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzene-1-sulfonate

• ChemBase ID: 253338
• Molecular Formular: C16H16N4O5S
• Molecular Mass: 376.38704
• Monoisotopic Mass: 376.08414063
• SMILES: S(=O)(=O)(Oc1nc2n(ncc2c(c1)C)C(C)C)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)Oc1cc(C)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C16H16N4O5S/c1-10(2)19-16-14(9-17-19)11(3)7-15(18-16)25-26(23,24)13-6-4-5-12(8-13)20(21)22/h4-10H,1-3H3
• InChIKey: KGTKNOZRQLBIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 1-isopropyl-4-methylpyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzenesulfonate
• Synonyms: 1-isopropyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzenesulfonate

Database IDs

• MDL Number: MFCD09040453
• PubChem SID: 164309248
• PubChem CID: 16227762

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6078334
• LogD (pH = 7.4): 3.6078453
• Log P: 3.6078453
• Molar Refractivity: 105.814 cm^3
• Polarizability: 36.637268 Å^3
• Polar Surface Area: 119.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.37

Product Information

• Purity: 95%