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 | C21H22N2 |
| Molecular Weight | 302.41 g/mol |
| Exact Mass | 302.1783 Da |
| InChI |
InChI=1S/C21H22N2/c1-3-7-17(8-4-1)18-11-13-19(14-12-18)21-15-16-23(22-21)20-9-5-2-6-10-20/h2,5-6,9-17H,1,3-4,7-8H2
|
| InChIKey |
MNHSTNQVELUSIJ-UHFFFAOYSA-N
|
| SMILES |
C1CCC(CC1)C2=CC=C(C=C2)C3=NN(C=C3)C4=CC=CC=C4
|
| Number of Atoms | 45 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 17 |
| XLogP | 5.4 |
