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 | C27H21N5O4S |
| Molecular Weight | 511.55 g/mol |
| Exact Mass | 511.1314 Da |
| InChI |
InChI=1S/C27H21N5O4S/c1-16-6-8-19(9-7-16)30-15-22(25(28-30)18(3)33)27(34)24-17(2)31(29-26(24)23-5-4-14-37-23)20-10-12-21(13-11-20)32(35)36/h4-15H,1-3H3
|
| InChIKey |
XBUPACZUNKZLBX-UHFFFAOYSA-N
|
| SMILES |
CC1=CC=C(C=C1)N2C=C(C(=N2)C(=O)C)C(=O)C3=C(C)N(C4=CC=C(C=C4)[N+](=O)[O-])N=C3C5=CC=CS5
|
| Number of Atoms | 58 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 33 |
| XLogP | 3.7 |
