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 | C16H14N2 |
| Molecular Weight | 234.30 g/mol |
| Exact Mass | 234.1157 Da |
| InChI |
InChI=1S/C16H14N2/c1-3-7-13(8-4-1)11-15-12-16(18-17-15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)
|
| InChIKey |
ZLVBMDHJLBYKFG-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)CC2=NNC(=C2)C3=CC=CC=C3
|
| Number of Atoms | 32 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 11 |
| XLogP | 3.6 |