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 | C21H16N2O6 |
| Molecular Weight | 392.36 g/mol |
| Exact Mass | 392.1008 Da |
| InChI |
InChI=1S/C21H16N2O6/c1-2-29-20(27)16-15(19(26)23(22-16)12-8-4-3-5-9-12)21(28)17(24)13-10-6-7-11-14(13)18(21)25/h3-11,26,28H,2H2,1H3
|
| InChIKey |
XFSCXQTZBSXMIN-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=NN(C2=CC=CC=C2)C(=C1C3(C(=O)C4=C(C=CC=C4)C3=O)O)O
|
| Number of Atoms | 45 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 15 |
| XLogP | 1.7 |
