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 | C18H15N3O3 |
| Molecular Weight | 321.33 g/mol |
| Exact Mass | 321.1113 Da |
| InChI |
InChI=1S/C18H15N3O3/c1-11-3-5-13(6-4-11)16-17(12(2)22)19-20-18(16)14-7-9-15(10-8-14)21(23)24/h3-10H,1-2H3,(H,19,20)
|
| InChIKey |
PEGGEFKRONCUAV-UHFFFAOYSA-N
|
| SMILES |
CC1=CC=C(C=C1)C2=C(C3=CC=C(C=C3)[N+](=O)[O-])NN=C2C(=O)C
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 22 |
| XLogP | 3.9 |
