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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>16</sub>N<sub>2</sub>

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Extracted from

Scheme 79

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₆N₂
Molecular Weight	200.28 g/mol
Exact Mass	200.1313 Da
InChI	InChI=1S/C13H16N2/c1-3-11-10-14-15(13(11)4-2)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3
InChIKey	ULQTXFJDPBHQDL-UHFFFAOYSA-N
SMILES	CCC1=C(CC)N(C2=CC=CC=C2)N=C1
Number of Atoms	31
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	11
XLogP	2.6

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