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 | C22H13Br2N3O2S |
| Molecular Weight | 543.23 g/mol |
| Exact Mass | 540.9095 Da |
| InChI |
InChI=1S/C22H13Br2N3O2S/c1-12-8-19(17-10-14-9-16(24)6-7-20(14)29-21(17)28)27(26-12)22-25-18(11-30-22)13-2-4-15(23)5-3-13/h2-11H,1H3
|
| InChIKey |
XBAOSJHQKSESQU-UHFFFAOYSA-N
|
| SMILES |
CC1=NN(C(=C1)C2=CC3=C(C=CC(=C3)Br)OC2=O)C4=NC(=CS4)C5=CC=C(C=C5)Br
|
| Number of Atoms | 43 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 26 |
| XLogP | 4.1 |
