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 | C26H19N5O4S |
| Molecular Weight | 497.53 g/mol |
| Exact Mass | 497.1158 Da |
| InChI |
InChI=1S/C26H19N5O4S/c1-16-23(26(33)21-15-29(27-24(21)17(2)32)18-7-4-3-5-8-18)25(22-9-6-14-36-22)28-30(16)19-10-12-20(13-11-19)31(34)35/h3-15H,1-2H3
|
| InChIKey |
DSFCSSJIHHWFDB-UHFFFAOYSA-N
|
| SMILES |
CC1=C(C(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CS3)C(=O)C4=CN(C5=CC=CC=C5)N=C4C(=O)C
|
| Number of Atoms | 55 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 33 |
| XLogP | 3.3 |
