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/c1-25-18(23)15-16(19(24)26-2)21-22(14-6-4-3-5-7-14)17(15)12-8-10-13(20)11-9-12/h3-11H,1-2H3
|
| InChIKey |
FTAAUBKEUFUXRS-UHFFFAOYSA-N
|
| SMILES |
COC(=O)C1=C(C2=CC=C(C=C2)Cl)N(C3=CC=CC=C3)N=C1C(=O)OC
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 2.4 |
