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 | C18H18N2O |
| Molecular Weight | 278.35 g/mol |
| Exact Mass | 278.1419 Da |
| InChI |
InChI=1S/C18H18N2O/c1-13-4-6-15(7-5-13)18-12-17(19-20(18)2)14-8-10-16(21-3)11-9-14/h4-12H,1-3H3
|
| InChIKey |
HCSIGRANRZFVHR-UHFFFAOYSA-N
|
| SMILES |
CC1=CC=C(C=C1)C2=CC(=NN2C)C3=CC=C(C=C3)OC
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 18 |
| XLogP | 3.1 |