1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzene-1-sulfonate

• ChemBase ID: 253495
• Molecular Formular: C15H14N4O5S
• Molecular Mass: 362.36046
• Monoisotopic Mass: 362.06849057
• SMILES: S(=O)(=O)(Oc1nc2c(c(nn2C)C)c(c1)C)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)Oc1cc(C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H14N4O5S/c1-9-7-13(16-15-14(9)10(2)17-18(15)3)24-25(22,23)12-6-4-5-11(8-12)19(20)21/h4-8H,1-3H3
• InChIKey: TWEPMHYCOOVYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 1,3,4-trimethylpyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzenesulfonate
• Synonyms: 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzenesulfonate

Database IDs

• MDL Number: MFCD09040545
• PubChem SID: 164309405
• PubChem CID: 16227856

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9657018
• LogD (pH = 7.4): 2.9658308
• Log P: 2.9658325
• Molar Refractivity: 101.2381 cm^3
• Polarizability: 34.733902 Å^3
• Polar Surface Area: 119.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.801

Product Information

• Purity: 95%