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 | C21H16N2OS |
| Molecular Weight | 344.43 g/mol |
| Exact Mass | 344.0983 Da |
| InChI |
InChI=1S/C21H16N2OS/c1-15-19(21(24)16-9-4-2-5-10-16)20(18-13-8-14-25-18)22-23(15)17-11-6-3-7-12-17/h2-14H,1H3
|
| InChIKey |
ROJYFMOSFDMVCE-UHFFFAOYSA-N
|
| SMILES |
CC1=C(C(=NN1C2=CC=CC=C2)C3=CC=CS3)C(=O)C4=CC=CC=C4
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 3.5 |
