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 | C23H16ClN3O3S |
| Molecular Weight | 449.91 g/mol |
| Exact Mass | 449.0601 Da |
| InChI |
InChI=1S/C23H16ClN3O3S/c1-13-9-20(18-11-15-10-16(24)5-8-21(15)30-22(18)28)27(26-13)23-25-19(12-31-23)14-3-6-17(29-2)7-4-14/h3-12H,1-2H3
|
| InChIKey |
JKJWXGCLIHDRLY-UHFFFAOYSA-N
|
| SMILES |
CC1=NN(C(=C1)C2=CC3=C(C=CC(=C3)Cl)OC2=O)C4=NC(=CS4)C5=CC=C(C=C5)OC
|
| Number of Atoms | 47 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 27 |
| XLogP | 3.4 |
