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 | C18H14N2O2 |
| Molecular Weight | 290.32 g/mol |
| Exact Mass | 290.1055 Da |
| InChI |
InChI=1S/C18H14N2O2/c1-12(21)16-15(13-8-4-2-5-9-13)17(20-19-16)18(22)14-10-6-3-7-11-14/h2-11H,1H3,(H,19,20)
|
| InChIKey |
QQUACNGMTBGJJJ-UHFFFAOYSA-N
|
| SMILES |
CC(=O)C1=C(C2=CC=CC=C2)C(=NN1)C(=O)C3=CC=CC=C3
|
| Number of Atoms | 36 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 21 |
| XLogP | 3.6 |
