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 | C23H18N2O2 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.1368 Da |
| InChI |
InChI=1S/C23H18N2O2/c1-27-19-14-8-13-18(15-19)23(26)22-20(16-9-4-2-5-10-16)21(24-25-22)17-11-6-3-7-12-17/h2-15H,1H3,(H,24,25)
|
| InChIKey |
SNAVAKTYBWTYMP-UHFFFAOYSA-N
|
| SMILES |
COC1=CC(=CC=C1)C(=O)C2=NNC(=C2C3=CC=CC=C3)C4=CC=CC=C4
|
| Number of Atoms | 45 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 26 |
| XLogP | 4.6 |
