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 | C18H14BrF3N2 |
| Molecular Weight | 395.22 g/mol |
| Exact Mass | 394.0292 Da |
| InChI |
InChI=1S/C18H14BrF3N2/c1-12-4-2-3-5-16(12)17-10-14(11-18(20,21)22)23-24(17)15-8-6-13(19)7-9-15/h2-10H,11H2,1H3
|
| InChIKey |
YIYLMYPYXNMCKR-UHFFFAOYSA-N
|
| SMILES |
CC1=C(C=CC=C1)C2=CC(=NN2C3=CC=C(C=C3)Br)CC(F)(F)F
|
| Number of Atoms | 38 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 17 |
| XLogP | 5.2 |