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 | C20H14N2O6 |
| Molecular Weight | 378.34 g/mol |
| Exact Mass | 378.0852 Da |
| InChI |
InChI=1S/C20H14N2O6/c1-28-19(26)15-14(18(25)22(21-15)11-7-3-2-4-8-11)20(27)16(23)12-9-5-6-10-13(12)17(20)24/h2-10,25,27H,1H3
|
| InChIKey |
WZFHCKLRVILCLG-UHFFFAOYSA-N
|
| SMILES |
COC(=O)C1=NN(C2=CC=CC=C2)C(=C1C3(C(=O)C4=C(C=CC=C4)C3=O)O)O
|
| Number of Atoms | 42 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 15 |
| XLogP | 1.3 |
