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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>17</sub>H<sub>13</sub>N<sub>3</sub>

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Extracted from

Scheme 15

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₃N₃
Molecular Weight	259.31 g/mol
Exact Mass	259.1110 Da
InChI	InChI=1S/C17H13N3/c1-2-6-12(7-3-1)17-14(11-18-20-17)16-10-13-8-4-5-9-15(13)19-16/h1-11,19H,(H,18,20)
InChIKey	ZXLWHSSXRSCNCX-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)C2=NNC=C2C3=CC4=C(C=CC=C4)N3
Number of Atoms	33
Number of H-Bond Acceptors	3
Number of H-Bond Donors	2
Atoms in the Largest π-System	20
XLogP	3.3

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