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

• ChemBase ID: 43409
• Molecular Formular: C13H16F3N5
• Molecular Mass: 299.2948496
• Monoisotopic Mass: 299.1357802
• SMILES: n1c(cc(c2c1n(nc2C)C)C(F)(F)F)N1CCNCC1
• Canonical SMILES: FC(c1cc(nc2c1c(C)nn2C)N1CCNCC1)(F)F
• InChI: InChI=1S/C13H16F3N5/c1-8-11-9(13(14,15)16)7-10(18-12(11)20(2)19-8)21-5-3-17-4-6-21/h7,17H,3-6H2,1-2H3
• InChIKey: VMFACPLZZIHSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]piperazine
• IUPAC Traditional name: 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]piperazine
• Synonyms: 1,3-Dimethyl-6-piperazino-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine

Database IDs

• MDL Number: MFCD09607951
• PubChem SID: 162048172
• PubChem CID: 24213837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.207618
• LogD (pH = 7.4): 0.36723348
• Log P: 1.745565
• Molar Refractivity: 85.1475 cm^3
• Polarizability: 27.020275 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 98 °C; 97-98°C

Safety Information

• Storage Condition: Store under N2, light sensitive
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%