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 | C19H13NO2 |
| Molecular Weight | 287.31 g/mol |
| Exact Mass | 287.0946 Da |
| InChI |
InChI=1S/C19H13NO2/c1-20-13-16(15-9-5-6-10-17(15)20)19(22)18(21)12-11-14-7-3-2-4-8-14/h2-10,13H,1H3
|
| InChIKey |
XNQNNCPSUMWUPO-UHFFFAOYSA-N
|
| SMILES |
CN1C=C(C2=C1C=CC=C2)C(=O)C(=O)C#CC3=CC=CC=C3
|
| Number of Atoms | 35 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 21 |
| XLogP | 3.5 |