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 | C18H13ClN2O4 |
| Molecular Weight | 356.76 g/mol |
| Exact Mass | 356.0564 Da |
| InChI |
InChI=1S/C18H13ClN2O4/c1-24-18(23)15-11-16(21(20-15)14-5-3-2-4-6-14)25-17(22)12-7-9-13(19)10-8-12/h2-11H,1H3
|
| InChIKey |
VUDYIKZUGNWUDN-UHFFFAOYSA-N
|
| SMILES |
COC(=O)C1=NN(C2=CC=CC=C2)C(=C1)OC(=O)C3=CC=C(C=C3)Cl
|
| Number of Atoms | 38 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 2.6 |
