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 | C16H12F3N2OP |
| Molecular Weight | 336.25 g/mol |
| Exact Mass | 336.0639 Da |
| InChI |
InChI=1S/C16H12F3N2OP/c17-16(18,19)14-11-15(21-20-14)23(22,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H,(H,20,21)
|
| InChIKey |
MEZYBSYUJSPATQ-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC(=NN3)C(F)(F)F
|
| Number of Atoms | 35 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 19 |
| XLogP | 2.7 |