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 C14H16N2
Molecular Weight 212.29 g/mol
Exact Mass 212.1313 Da
InChI
InChI=1S/C14H16N2/c1-4-8-14-11(2)15-16(12(14)3)13-9-6-5-7-10-13/h4-7,9-10H,1,8H2,2-3H3
InChIKey
ZPVUZKPXZSNXGC-UHFFFAOYSA-N
SMILES
C=CCC1=C(C)N(C2=CC=CC=C2)N=C1C
Number of Atoms 32
Number of H-Bond Acceptors 2
Number of H-Bond Donors 0
Atoms in the Largest π-System 11
XLogP 2.9
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