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 | C17H14N2O3 |
| Molecular Weight | 294.31 g/mol |
| Exact Mass | 294.1004 Da |
| InChI |
InChI=1S/C17H14N2O3/c1-2-22-17(21)15-10-14(18-19-15)16(20)13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,2H2,1H3,(H,18,19)
|
| InChIKey |
CTRZYPOHHFBQQC-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=CC(=NN1)C(=O)C2=CC3=C(C=CC=C3)C=C2
|
| Number of Atoms | 36 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 20 |
| XLogP | 3.6 |
