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 | C14H13ClN2O3 |
| Molecular Weight | 292.72 g/mol |
| Exact Mass | 292.0615 Da |
| InChI |
InChI=1S/C14H13ClN2O3/c1-3-20-14(19)13-11(12(8(2)18)16-17-13)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,17)
|
| InChIKey |
BOBLGSULBTXBGC-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=C(C2=CC=C(C=C2)Cl)C(=NN1)C(=O)C
|
| Number of Atoms | 33 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 16 |
| XLogP | 2.5 |
