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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>23</sub>H<sub>18</sub>F<sub>20</sub>N<sub>4</sub>O<sub>2</sub>

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Extracted from

Scheme 32

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₃H₁₈F₂₀N₄O₂
Molecular Weight	762.38 g/mol
Exact Mass	762.1110 Da
InChI	InChI=1S/C23H18F20N4O2/c1-15(2)48-9(5-7-11(24)13(46(3)44-7)16(26,27)18(30,31)20(34,35)22(38,39)40)10(49-15)6-8-12(25)14(47(4)45-8)17(28,29)19(32,33)21(36,37)23(41,42)43/h9-10H,5-6H2,1-4H3
InChIKey	BAKWHFUTBPYIHP-UHFFFAOYSA-N
SMILES	CC1(C)OC(CC2=NN(C)C(=C2F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(CC3=NN(C)C(=C3F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O1
Number of Atoms	67
Number of H-Bond Acceptors	6
Number of H-Bond Donors	0
Atoms in the Largest π-System	5
XLogP	8.9

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