Geometry & MOs

Info

ID:	155802
PubChem CID:	56367620
Reduced:	BrN4O4C20H21 (1)
Stoich.:	AB4C4D20E21 (1)
Weight, g/mol:	460.03017
ΔH_f, kcal/mol:	-48.79
Dipole, Da:	1.91
IP(EA), eV:	-9.02(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-acetamido-5-bromophenyl)-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(=O)NC1=C(C=C(C=C1)Br)NC(=O)C2CCN(CC2)C3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations