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
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Chemical structure C<sub>33</sub>H<sub>48</sub>N<sub>2</sub>

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Scheme 24

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C33H48N2
Molecular Weight 472.75 g/mol
Exact Mass 472.3817 Da
InChI
InChI=1S/C33H48N2/c1-21(2)11-12-22(3)27-15-16-28-25-14-13-24-19-30-26(31(35-34-30)23-9-7-6-8-10-23)20-33(24,5)29(25)17-18-32(27,28)4/h6-10,21-22,24-25,27-29H,11-20H2,1-5H3,(H,34,35)/t22-,24+,25+,27-,28+,29+,32-,33+/m1/s1
InChIKey
LXQOXXPHJRPWGP-UAYZXWGPSA-N
SMILES
CC(C)CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC5=NNC(=C5C[C@]4(C)[C@@]3([H])CC[C@]12C)C6=CC=CC=C6
Number of Atoms 83
Number of H-Bond Acceptors 2
Number of H-Bond Donors 1
Atoms in the Largest π-System 11
XLogP 12.7
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