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 | C19H13ClN2S |
| Molecular Weight | 336.84 g/mol |
| Exact Mass | 336.0488 Da |
| InChI |
InChI=1S/C19H13ClN2S/c20-15-10-8-14(9-11-15)18-13-17(19-7-4-12-23-19)21-22(18)16-5-2-1-3-6-16/h1-13H
|
| InChIKey |
QRMGHIZSDHMHAE-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C4=CC=C(C=C4)Cl
|
| Number of Atoms | 36 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 21 |
| XLogP | 3.7 |