3-(1-benzofuran-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
Basic information
- CAS
575431-40-2- Standard SMILES
FC(F)(F)c1cccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)c1- InChIKey
CJWAJJYNNSUPHV-UHFFFAOYSA-N- Molecular formula
- C22H18F3N3O
- Average molar mass
- 397.4 g/mol
Names & identifiers
- Preferred name
- 3-(1-benzofuran-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
- IUPAC
- 3-(1-benzofuran-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
- English name
- Pyrazolo[3,4-b]azepine, 3-(2-benzofuranyl)-1,4,5,6,7,8-hexahydro-1-[3-(trifluoromethyl)phenyl]- (9CI)
- Molecular formula
- C22H18F3N3O
- Molecular weight
- 397.39
Names & synonyms
Pyrazolo[3,4-b]azepine, 3-(2-benzofuranyl)-1,4,5,6,7,8-hexahydro-1-[3-(trifluoromethyl)phenyl]-3-(1-benzofuran-2-yl)-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepinePyrazolo[3,4-b]azepine, 3-(2-benzofuranyl)-1,4,5,6,7,8-hexahydro-1-[3-(trifluoromethyl)phenyl]- (9CI)
Database identifiers
- CAS
575431-40-2
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 43 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 574
Physicochemical properties
- Boiling point
- 549.6 · 549.6±50.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 3.65 · 3.65±0.20(Predicted)
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