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 | C22H18N2S3 |
| Molecular Weight | 406.59 g/mol |
| Exact Mass | 406.0632 Da |
| InChI |
InChI=1S/C22H18N2S3/c1-2-26-22(25)19-20(18-14-9-15-27-18)23-24(17-12-7-4-8-13-17)21(19)16-10-5-3-6-11-16/h3-15H,2H2,1H3
|
| InChIKey |
SLPIWLBUTBFDPV-UHFFFAOYSA-N
|
| SMILES |
CCSC(=S)C1=C(C2=CC=CC=C2)N(C3=CC=CC=C3)N=C1C4=CC=CS4
|
| Number of Atoms | 45 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 4.6 |
