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

• ChemBase ID: 253490
• Molecular Formular: C18H18N4O5S
• Molecular Mass: 402.42432
• Monoisotopic Mass: 402.0997907
• SMILES: S(=O)(=O)(Oc1nc2n(ncc2c(c1)C)C1CCCC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)Oc1cc(C)c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C18H18N4O5S/c1-12-9-17(20-18-16(12)11-19-21(18)13-5-2-3-6-13)27-28(25,26)15-8-4-7-14(10-15)22(23)24/h4,7-11,13H,2-3,5-6H2,1H3
• InChIKey: CLAOCIQWWCBDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040541
• PubChem SID: 164309400
• PubChem CID: 16227852

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1891522
• LogD (pH = 7.4): 4.189164
• Log P: 4.189164
• Molar Refractivity: 113.0598 cm^3
• Polarizability: 39.582718 Å^3
• Polar Surface Area: 119.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.004

Product Information

• Purity: 95%