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 | C18H16N2O3 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.1161 Da |
| InChI |
InChI=1S/C18H16N2O3/c1-3-23-18(22)17-15(16(11(2)21)19-20-17)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,3H2,1-2H3,(H,19,20)
|
| InChIKey |
JLOWIWAOVGVIHO-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=C(C2=C3C=CC=CC3=CC=C2)C(=NN1)C(=O)C
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 20 |
| XLogP | 4.2 |
