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 | C14H13F3N2O2 |
| Molecular Weight | 298.26 g/mol |
| Exact Mass | 298.0929 Da |
| InChI |
InChI=1S/C14H13F3N2O2/c15-14(16,17)9-21-13(20)12-8-11(18-19-12)7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,18,19)
|
| InChIKey |
XSPFPOZAFZHPOG-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)CCC2=NNC(=C2)C(=O)OCC(F)(F)F
|
| Number of Atoms | 34 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 8 |
| XLogP | 4.1 |
