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 | C19H15N3O |
| Molecular Weight | 301.34 g/mol |
| Exact Mass | 301.1215 Da |
| InChI |
InChI=1S/C19H15N3O/c1-22-12-15(14-9-5-6-10-18(14)22)19(23)17-11-16(20-21-17)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21)
|
| InChIKey |
VLCXXQKXEFRVHR-UHFFFAOYSA-N
|
| SMILES |
CN1C=C(C2=C1C=CC=C2)C(=O)C3=NNC(=C3)C4=CC=CC=C4
|
| Number of Atoms | 38 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 22 |
| XLogP | 3.6 |
