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

• ChemBase ID: 51927
• Molecular Formular: C7H4F3N3O
• Molecular Mass: 203.1213696
• Monoisotopic Mass: 203.03064642
• SMILES: c12c(=O)[nH][nH]c2nccc1C(F)(F)F
• Canonical SMILES: O=c1[nH][nH]c2c1c(ccn2)C(F)(F)F
• InChI: InChI=1S/C7H4F3N3O/c8-7(9,10)3-1-2-11-5-4(3)6(14)13-12-5/h1-2H,(H2,11,12,13,14)
• InChIKey: CDDDQKFLGSXJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16890137
• PubChem SID: 162056690
• PubChem CID: 49757445

CALCULATED PROPERTIES

• Acid pKa: 10.967073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8547492
• LogD (pH = 7.4): 1.857327
• Log P: 1.857477
• Molar Refractivity: 42.8893 cm^3
• Polarizability: 14.223336 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 295 (dec) °C; 294-295°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%