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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>

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Extracted from

Scheme 18

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₄N₂
Molecular Weight	198.26 g/mol
Exact Mass	198.1157 Da
InChI	InChI=1S/C13H14N2/c1-2-8-15-11-13(10-14-15)9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2
InChIKey	DKEBQHSIIJBTDZ-UHFFFAOYSA-N
SMILES	C=CCN1C=C(CC2=CC=CC=C2)C=N1
Number of Atoms	29
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	6
XLogP	2.9

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