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 | C22H15N3O6S |
| Molecular Weight | 449.44 g/mol |
| Exact Mass | 449.0681 Da |
| InChI |
InChI=1S/C22H15N3O6S/c1-10-5-16(14-7-12-3-4-13(26)8-18(12)31-20(14)28)25(24-10)22-23-15(9-32-22)19-17(27)6-11(2)30-21(19)29/h3-9,26-27H,1-2H3
|
| InChIKey |
ZOLZBTZDRZTGHQ-UHFFFAOYSA-N
|
| SMILES |
CC1=NN(C(=C1)C2=CC3=C(C=C(C=C3)O)OC2=O)C4=NC(=CS4)C5=C(C=C(C)OC5=O)O
|
| Number of Atoms | 47 |
| Number of H-Bond Acceptors | 9 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 29 |
| XLogP | 2.2 |
