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 | C20H17N7OS |
| Molecular Weight | 403.46 g/mol |
| Exact Mass | 403.1215 Da |
| InChI |
InChI=1S/C20H17N7OS/c1-28-15-9-7-14(8-10-15)17-12-29-20-23-22-19(27(20)25-17)26-18(21)11-16(24-26)13-5-3-2-4-6-13/h2-11H,12,21H2,1H3
|
| InChIKey |
GCKYHBQAHDDXOM-UHFFFAOYSA-N
|
| SMILES |
COC1=CC=C(C=C1)C2=NN3C(=NN=C3SC2)N4C(=CC(=N4)C5=CC=CC=C5)N
|
| Number of Atoms | 46 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 26 |
| XLogP | 3.6 |
