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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>17</sub>H<sub>11</sub>BrClF<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	C₁₇H₁₁BrClF₃N₂
Molecular Weight	415.63 g/mol
Exact Mass	413.9746 Da
InChI	InChI=1S/C17H11BrClF3N2/c18-12-3-7-15(8-4-12)24-16(11-1-5-13(19)6-2-11)9-14(23-24)10-17(20,21)22/h1-9H,10H2
InChIKey	LUVJNMVJPDCONI-UHFFFAOYSA-N
SMILES	C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)Br)CC(F)(F)F)Cl
Number of Atoms	35
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	17
XLogP	4.7

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