Multicomponent syntheses of pyrazoles via (3 + 2)-cyclocondensation and (3 + 2)-cycloaddition key steps
Ignaz Betcke, Alissa C. Götzinger, Maryna M. Kornet and Thomas J. J. Müller
Beilstein J. Org. Chem. 2024, 20, 2024–2077.
https://doi.org/10.3762/bjoc.20.178
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C18H15F3N2 |
| Molecular Weight | 316.32 g/mol |
| Exact Mass | 316.1187 Da |
| InChI |
InChI=1S/C18H15F3N2/c19-18(20,21)16-8-10-17(11-9-16)23-13-15(12-22-23)7-6-14-4-2-1-3-5-14/h1-5,8-13H,6-7H2
|
| InChIKey |
BJSBOGABWXYLJS-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)CCC2=CN(C3=CC=C(C=C3)C(F)(F)F)N=C2
|
| Number of Atoms | 38 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 11 |
| XLogP | 4.3 |
