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 | C22H16N2O |
| Molecular Weight | 324.38 g/mol |
| Exact Mass | 324.1263 Da |
| InChI |
InChI=1S/C22H16N2O/c25-22(18-14-8-3-9-15-18)21-19(16-10-4-1-5-11-16)20(23-24-21)17-12-6-2-7-13-17/h1-15H,(H,23,24)
|
| InChIKey |
KLMDFYHXGLLGQR-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3)NN=C2C(=O)C4=CC=CC=C4
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 25 |
| XLogP | 5.0 |
