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 | C11H12N2OS |
| Molecular Weight | 220.29 g/mol |
| Exact Mass | 220.0670 Da |
| InChI |
InChI=1S/C11H12N2OS/c1-14-9-5-3-8(4-6-9)10-7-11(15-2)13-12-10/h3-7H,1-2H3,(H,12,13)
|
| InChIKey |
MIISHAVOZVTBNS-UHFFFAOYSA-N
|
| SMILES |
COC1=CC=C(C=C1)C2=CC(=NN2)SC
|
| Number of Atoms | 27 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 12 |
| XLogP | 2.4 |