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tert -Butyl 3-amino-5-bromo-1 H -indazole-1-carboxyl-ate.

Aravazhi Amalan ThiruvalluvarRaviraj KusanurMakuteswaran Sridharan
Published in: IUCrData (2021)
In the title compound, C 12 H 14 BrN 3 O 2 , the pyrazole and benzene rings are nearly co-planar with a dihedral angle between the rings of 2.36 (5)°. In the crystal, inversion dimers linked by pairwise N-H⋯N hydrogen bonds generate R 2 2 (8) loops. The dimers are linked into a three-dimensional network by weak aromatic π-π stacking inter-actions [centroid-centroid separation = 3.7394 (6) Å] and C-H⋯O and C-H⋯Br hydrogen bonds.
Keyphrases
  • molecular docking
  • high resolution
  • visible light
  • amino acid
  • liquid chromatography
  • contrast enhanced
  • magnetic resonance imaging
  • computed tomography
  • molecular dynamics simulations