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 | C21H19ClN2O4 |
| Molecular Weight | 398.84 g/mol |
| Exact Mass | 398.1033 Da |
| InChI |
InChI=1S/C21H19ClN2O4/c1-3-27-20(25)17-18(21(26)28-4-2)23-24(16-8-6-5-7-9-16)19(17)14-10-12-15(22)13-11-14/h5-13H,3-4H2,1-2H3
|
| InChIKey |
YHCMBSLNGKICKJ-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=C(C2=CC=C(C=C2)Cl)N(C3=CC=CC=C3)N=C1C(=O)OCC
|
| Number of Atoms | 47 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 3.3 |
