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 | C11H10N2O3S |
| Molecular Weight | 250.28 g/mol |
| Exact Mass | 250.0412 Da |
| InChI |
InChI=1S/C11H10N2O3S/c1-2-16-11(15)8-6-7(12-13-8)10(14)9-4-3-5-17-9/h3-6H,2H2,1H3,(H,12,13)
|
| InChIKey |
UDXSIGJMMRNACC-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=CC(=NN1)C(=O)C2=CC=CS2
|
| Number of Atoms | 27 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 14 |
| XLogP | 2.1 |