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 | C17H16N2O |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.1263 Da |
| InChI |
InChI=1S/C17H16N2O/c1-13-12-17(14-8-10-16(20-2)11-9-14)19(18-13)15-6-4-3-5-7-15/h3-12H,1-2H3
|
| InChIKey |
VCNWTJZNWICFOB-UHFFFAOYSA-N
|
| SMILES |
CC1=NN(C2=CC=CC=C2)C(=C1)C3=CC=C(C=C3)OC
|
| Number of Atoms | 36 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 18 |
| XLogP | 2.6 |