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 | C25H20N2O4S2 |
| Molecular Weight | 476.57 g/mol |
| Exact Mass | 476.0865 Da |
| InChI |
InChI=1S/C25H20N2O4S2/c1-17-25(32(28,29)23-13-11-19-7-3-5-9-21(19)15-23)18(2)27(26-17)33(30,31)24-14-12-20-8-4-6-10-22(20)16-24/h3-16H,1-2H3
|
| InChIKey |
XLCNUISFNFTYMX-UHFFFAOYSA-N
|
| SMILES |
CC1=NN(C(=C1S(=O)(=O)C2=CC3=C(C=CC=C3)C=C2)C)S(=O)(=O)C4=CC5=C(C=CC=C5)C=C4
|
| Number of Atoms | 53 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 31 |
| XLogP | 3.2 |
