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 | C15H11N3O3 |
| Molecular Weight | 281.27 g/mol |
| Exact Mass | 281.0800 Da |
| InChI |
InChI=1S/C15H11N3O3/c19-14-7-6-11(18(20)21)8-12(14)15-13(9-16-17-15)10-4-2-1-3-5-10/h1-9,19H,(H,16,17)
|
| InChIKey |
WKBAZPJHPPFKRR-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=CNN=C2C3=CC(=CC=C3O)[N+](=O)[O-]
|
| Number of Atoms | 32 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 21 |
| XLogP | 3.1 |