1-benzyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 280109
• Molecular Formular: C21H16F3N3O3S
• Molecular Mass: 447.4302496
• Monoisotopic Mass: 447.08644705
• SMILES: S(=O)(=O)(Oc1nc2c(c(C(F)(F)F)c1)cnn2Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1cc(c2c(n1)n(nc2)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C21H16F3N3O3S/c1-14-7-9-16(10-8-14)31(28,29)30-19-11-18(21(22,23)24)17-12-25-27(20(17)26-19)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
• InChIKey: QQNJTFULGPLYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-benzyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• Synonyms: 1-benzyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD09040705
• PubChem SID: 180665640
• PubChem CID: 16228751

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4967923
• LogD (pH = 7.4): 5.4967995
• Log P: 5.4968
• Molar Refractivity: 119.9082 cm^3
• Polarizability: 41.67761 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.433

Product Information

• Purity: 95%