6-cyclopropyl-1-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 51885
• Molecular Formular: C11H11F3N4
• Molecular Mass: 256.2270496
• Monoisotopic Mass: 256.09358103
• SMILES: c12c(c(nn1C)N)c(C(F)(F)F)cc(n2)C1CC1
• Canonical SMILES: FC(c1cc(nc2c1c(N)nn2C)C1CC1)(F)F
• InChI: InChI=1S/C11H11F3N4/c1-18-10-8(9(15)17-18)6(11(12,13)14)4-7(16-10)5-2-3-5/h4-5H,2-3H2,1H3,(H2,15,17)
• InChIKey: IRESGWSVTJCIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-1-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 6-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 6-Cyclopropyl-1-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• MDL Number: MFCD16890143
• PubChem SID: 162056648
• PubChem CID: 49757447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1233127
• LogD (pH = 7.4): 2.1243072
• Log P: 2.1243198
• Molar Refractivity: 72.0631 cm^3
• Polarizability: 21.874935 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%