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 | C21H18N2S |
| Molecular Weight | 330.45 g/mol |
| Exact Mass | 330.1191 Da |
| InChI |
InChI=1S/C21H18N2S/c1-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-14-19(22-23(20)2)21-4-3-13-24-21/h3-14H,1-2H3
|
| InChIKey |
CKKOJYDMYLJWDG-UHFFFAOYSA-N
|
| SMILES |
CC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NN3C)C4=CC=CS4
|
| Number of Atoms | 42 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 21 |
| XLogP | 5.0 |
