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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>25</sub>H<sub>22</sub>N<sub>2</sub>O<sub>2</sub>

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Extracted from

Scheme 86

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₅H₂₂N₂O₂
Molecular Weight	382.46 g/mol
Exact Mass	382.1681 Da
InChI	InChI=1S/C25H22N2O2/c1-18(19-12-6-3-7-13-19)27-23(25(29-2)21-16-10-5-11-17-21)24(28)22(26-27)20-14-8-4-9-15-20/h3-17,25,28H,1H2,2H3
InChIKey	TZPXOCBIDBOSDZ-UHFFFAOYSA-N
SMILES	C=C(C1=CC=CC=C1)N2C(=C(C(=N2)C3=CC=CC=C3)O)C(C4=CC=CC=C4)OC
Number of Atoms	51
Number of H-Bond Acceptors	4
Number of H-Bond Donors	1
Atoms in the Largest π-System	20
XLogP	4.1

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