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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>13</sub>H<sub>14</sub>N<sub>2</sub>O<sub>2</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	C₁₃H₁₄N₂O₂
Molecular Weight	230.26 g/mol
Exact Mass	230.1055 Da
InChI	InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-14-15(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKey	XYIOIOHRWLZCDM-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=C(C)N(C2=CC=CC=C2)N=C1
Number of Atoms	31
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	14
XLogP	2.0

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