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 | C23H18N2O |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.1419 Da |
| InChI |
InChI=1S/C23H18N2O/c1-16-12-14-19(15-13-16)23(26)22-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3,(H,24,25)
|
| InChIKey |
QSIIDEZXTUJDSX-UHFFFAOYSA-N
|
| SMILES |
CC1=CC=C(C=C1)C(=O)C2=NNC(=C2C3=CC=CC=C3)C4=CC=CC=C4
|
| Number of Atoms | 44 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 25 |
| XLogP | 5.4 |
