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 | C21H16ClN3O2S |
| Molecular Weight | 409.89 g/mol |
| Exact Mass | 409.0652 Da |
| InChI |
InChI=1S/C21H16ClN3O2S/c1-2-27-20(26)17-12-19(15-6-4-3-5-7-15)25(24-17)21-23-18(13-28-21)14-8-10-16(22)11-9-14/h3-13H,2H2,1H3
|
| InChIKey |
FDRJKHNLWMUCFS-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=NN(C(=C1)C2=CC=CC=C2)C3=NC(=CS3)C4=CC=C(C=C4)Cl
|
| Number of Atoms | 44 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 24 |
| XLogP | 3.9 |
