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 C16H11N3
Molecular Weight 245.28 g/mol
Exact Mass 245.0953 Da
InChI
InChI=1S/C16H11N3/c17-12-15-11-16(13-7-3-1-4-8-13)18-19(15)14-9-5-2-6-10-14/h1-11H
InChIKey
DZSZJGUENGYDGV-UHFFFAOYSA-N
SMILES
C1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2)C#N
Number of Atoms 30
Number of H-Bond Acceptors 3
Number of H-Bond Donors 0
Atoms in the Largest π-System 19
XLogP 2.4
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