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 | C19H16N2O4 |
| Molecular Weight | 336.34 g/mol |
| Exact Mass | 336.1110 Da |
| InChI |
InChI=1S/C19H16N2O4/c1-24-18(22)15-16(13-9-5-3-6-10-13)20-21(17(15)19(23)25-2)14-11-7-4-8-12-14/h3-12H,1-2H3
|
| InChIKey |
UEWMUVOXGUWZDJ-UHFFFAOYSA-N
|
| SMILES |
COC(=O)C1=C(C(=O)OC)N(C2=CC=CC=C2)N=C1C3=CC=CC=C3
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 2.5 |
