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 | C16H20N2O2 |
| Molecular Weight | 272.34 g/mol |
| Exact Mass | 272.1525 Da |
| InChI |
InChI=1S/C16H20N2O2/c1-4-9-14-15(16(19)20-5-2)12(3)18(17-14)13-10-7-6-8-11-13/h6-8,10-11H,4-5,9H2,1-3H3
|
| InChIKey |
RYFSBOLPPGSCSF-UHFFFAOYSA-N
|
| SMILES |
CCCC1=NN(C(=C1C(=O)OCC)C)C2=CC=CC=C2
|
| Number of Atoms | 40 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 14 |
| XLogP | 3.0 |