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 | C19H15ClN2O4 |
| Molecular Weight | 370.79 g/mol |
| Exact Mass | 370.0720 Da |
| InChI |
InChI=1S/C19H15ClN2O4/c1-2-25-19(24)16-12-17(22(21-16)13-8-4-3-5-9-13)26-18(23)14-10-6-7-11-15(14)20/h3-12H,2H2,1H3
|
| InChIKey |
GRMRRQFJKBVYCU-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=NN(C2=CC=CC=C2)C(=C1)OC(=O)C3=C(C=CC=C3)Cl
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 3.3 |
