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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>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>

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Extracted from

Scheme 29

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₄H₁₆N₂O₃
Molecular Weight	260.29 g/mol
Exact Mass	260.1161 Da
InChI	InChI=1S/C14H16N2O3/c1-4-19-14(17)13-9-15-16(10(13)2)11-5-7-12(18-3)8-6-11/h5-9H,4H2,1-3H3
InChIKey	APRSCISRACOKII-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=C(C)N(C2=CC=C(C=C2)OC)N=C1
Number of Atoms	35
Number of H-Bond Acceptors	5
Number of H-Bond Donors	0
Atoms in the Largest π-System	15
XLogP	2.0

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