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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>18</sub>H<sub>14</sub>BrF<sub>3</sub>N<sub>2</sub>

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Extracted from

Scheme 84

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₈H₁₄BrF₃N₂
Molecular Weight	395.22 g/mol
Exact Mass	394.0292 Da
InChI	InChI=1S/C18H14BrF3N2/c1-12-4-2-3-5-16(12)17-10-14(11-18(20,21)22)23-24(17)15-8-6-13(19)7-9-15/h2-10H,11H2,1H3
InChIKey	YIYLMYPYXNMCKR-UHFFFAOYSA-N
SMILES	CC1=C(C=CC=C1)C2=CC(=NN2C3=CC=C(C=C3)Br)CC(F)(F)F
Number of Atoms	38
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	17
XLogP	5.2

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