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 | C15H11F2IO3S |
| Molecular Weight | 436.21 g/mol |
| Exact Mass | 435.9442 Da |
| InChI |
InChI=1S/C15H11F2IO3S/c16-15(17)22(20,21)14(18-12-9-5-2-6-10-12)13(19)11-7-3-1-4-8-11/h1-10,15H
|
| InChIKey |
KYRLESQUFREIQV-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C(=O)C(=IC2=CC=CC=C2)S(=O)(=O)C([H])(F)F
|
| Number of Atoms | 33 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 19 |
| XLogP | 3.1 |