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 | C22H20N2OS |
| Molecular Weight | 360.47 g/mol |
| Exact Mass | 360.1296 Da |
| InChI |
InChI=1S/C22H20N2OS/c1-15-6-7-16(2)19(13-15)20-14-21(22-5-4-12-26-22)24(23-20)17-8-10-18(25-3)11-9-17/h4-14H,1-3H3
|
| InChIKey |
KBQINDFWGDQKLT-UHFFFAOYSA-N
|
| SMILES |
CC1=CC=C(C)C(=C1)C2=NN(C3=CC=C(C=C3)OC)C(=C2)C4=CC=CS4
|
| Number of Atoms | 46 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 22 |
| XLogP | 4.5 |
