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 | C19H14ClN7S |
| Molecular Weight | 407.88 g/mol |
| Exact Mass | 407.0720 Da |
| InChI |
InChI=1S/C19H14ClN7S/c20-14-8-6-13(7-9-14)15-10-17(21)26(24-15)18-22-23-19-27(18)25-16(11-28-19)12-4-2-1-3-5-12/h1-10H,11,21H2
|
| InChIKey |
NQWXPVCDHLLLTF-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=NN3C(=NN=C3SC2)N4C(=CC(=N4)C5=CC=C(C=C5)Cl)N
|
| Number of Atoms | 42 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 25 |
| XLogP | 3.9 |
