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 | C15H16N6O4S2 |
| Molecular Weight | 408.46 g/mol |
| Exact Mass | 408.0674 Da |
| InChI |
InChI=1S/C15H16N6O4S2/c16-26(22,23)12-6-4-10(5-7-12)18-14-9-15(21-20-14)19-11-2-1-3-13(8-11)27(17,24)25/h1-9H,(H2,16,22,23)(H2,17,24,25)(H3,18,19,20,21)
|
| InChIKey |
RMTOQRBZDVCODM-UHFFFAOYSA-N
|
| SMILES |
C1=CC(=CC(=C1)NC2=NNC(=C2)NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)N
|
| Number of Atoms | 43 |
| Number of H-Bond Acceptors | 10 |
| Number of H-Bond Donors | 5 |
| Atoms in the Largest π-System | 27 |
| XLogP | -0.9 |
