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 | C22H26N2O4S2 |
| Molecular Weight | 446.59 g/mol |
| Exact Mass | 446.1334 Da |
| InChI |
InChI=1S/C22H26N2O4S2/c1-15(2)14-21-22(29(25,26)19-10-6-16(3)7-11-19)18(5)23-24(21)30(27,28)20-12-8-17(4)9-13-20/h6-13,15H,14H2,1-5H3
|
| InChIKey |
IPWZSCQEZGKFRK-UHFFFAOYSA-N
|
| SMILES |
CC(C)CC1=C(C(=NN1S(=O)(=O)C2=CC=C(C)C=C2)C)S(=O)(=O)C3=CC=C(C)C=C3
|
| Number of Atoms | 56 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 3.0 |
