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 | C21H18N2 |
| Molecular Weight | 298.38 g/mol |
| Exact Mass | 298.1470 Da |
| InChI |
InChI=1S/C21H18N2/c1-2-7-17(8-3-1)13-14-18-15-22-23(16-18)21-12-6-10-19-9-4-5-11-20(19)21/h1-12,15-16H,13-14H2
|
| InChIKey |
XPSKQHNIRKBSBW-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)CCC2=CN(C3=CC=CC4=C3C=CC=C4)N=C2
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 15 |
| XLogP | 4.5 |
