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 | C23H18N4O4S2 |
| Molecular Weight | 478.55 g/mol |
| Exact Mass | 478.0769 Da |
| InChI |
InChI=1S/C23H18N4O4S2/c1-15-23(32(28,29)19-11-3-7-17-9-5-13-24-21(17)19)16(2)27(26-15)33(30,31)20-12-4-8-18-10-6-14-25-22(18)20/h3-14H,1-2H3
|
| InChIKey |
XQFPDXUDDWVFMO-UHFFFAOYSA-N
|
| SMILES |
CC1=NN(C(=C1S(=O)(=O)C2=C3C(=CC=C2)C=CC=N3)C)S(=O)(=O)C4=C5C(=CC=C4)C=CC=N5
|
| Number of Atoms | 51 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 31 |
| XLogP | 0.2 |
