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 | C20H18N4O2 |
| Molecular Weight | 346.38 g/mol |
| Exact Mass | 346.1430 Da |
| InChI |
InChI=1S/C20H18N4O2/c1-13(25)24-18(11-17(23-24)14-7-3-2-4-8-14)16-12-21-22-20(16)15-9-5-6-10-19(15)26/h2-10,12,18,26H,11H2,1H3,(H,21,22)
|
| InChIKey |
XNCQSMOVZUDQNU-UHFFFAOYSA-N
|
| SMILES |
CC(=O)N1C(CC(=N1)C2=CC=CC=C2)C3=CNN=C3C4=C(C=CC=C4)O
|
| Number of Atoms | 44 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 12 |
| XLogP | 2.6 |
