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 | C18H16N2O2 |
| Molecular Weight | 292.33 g/mol |
| Exact Mass | 292.1212 Da |
| InChI |
InChI=1S/C18H16N2O2/c1-20-16(15-8-5-9-17-18(15)22-12-21-17)11-14(19-20)10-13-6-3-2-4-7-13/h2-9,11H,10,12H2,1H3
|
| InChIKey |
WIVKJXMKZNWXGV-UHFFFAOYSA-N
|
| SMILES |
CN1C(=CC(=N1)CC2=CC=CC=C2)C3=C4C(=CC=C3)OCO4
|
| Number of Atoms | 38 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 13 |
| XLogP | 2.9 |
