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 | C29H24N2O4S2 |
| Molecular Weight | 528.65 g/mol |
| Exact Mass | 528.1177 Da |
| InChI |
InChI=1S/C29H24N2O4S2/c1-21-13-17-25(18-14-21)36(32,33)29-27(23-9-5-3-6-10-23)30-31(28(29)24-11-7-4-8-12-24)37(34,35)26-19-15-22(2)16-20-26/h3-20H,1-2H3
|
| InChIKey |
DPIFTJCWMPZTHE-UHFFFAOYSA-N
|
| SMILES |
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC=CC=C3)N(N=C2C4=CC=CC=C4)S(=O)(=O)C5=CC=C(C)C=C5
|
| Number of Atoms | 61 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 35 |
| XLogP | 3.8 |
