1,6-dimethyl-4-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 269017
• Molecular Formular: C9H8F3N3O
• Molecular Mass: 231.1745296
• Monoisotopic Mass: 231.06194655
• SMILES: c12c(n([nH]c1=O)C)nc(cc2C(F)(F)F)C
• Canonical SMILES: Cc1cc(c2c(n1)n(C)[nH]c2=O)C(F)(F)F
• InChI: InChI=1S/C9H8F3N3O/c1-4-3-5(9(10,11)12)6-7(13-4)15(2)14-8(6)16/h3H,1-2H3,(H,14,16)
• InChIKey: GDGCMFRYDYGXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-4-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 1,6-dimethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 1,6-dimethyl-4-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD16817470
• PubChem SID: 164324927
• PubChem CID: 12536254

CALCULATED PROPERTIES

• Acid pKa: 13.209971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3737257
• LogD (pH = 7.4): 1.3856087
• Log P: 1.3857633
• Molar Refractivity: 61.2861 cm^3
• Polarizability: 17.693153 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%