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 | C22H15N3O5S |
| Molecular Weight | 433.44 g/mol |
| Exact Mass | 433.0732 Da |
| InChI |
InChI=1S/C22H15N3O5S/c1-11-7-16(14-9-13-5-3-4-6-18(13)30-20(14)27)25(24-11)22-23-15(10-31-22)19-17(26)8-12(2)29-21(19)28/h3-10,26H,1-2H3
|
| InChIKey |
XHYHBMXZAIFFJJ-UHFFFAOYSA-N
|
| SMILES |
CC1=NN(C(=C1)C2=CC3=C(C=CC=C3)OC2=O)C4=NC(=CS4)C5=C(C=C(C)OC5=O)O
|
| Number of Atoms | 46 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 28 |
| XLogP | 2.5 |
