Geometry & MOs

Info

ID:	158715
PubChem CID:	56465182
Reduced:	BrN4O4C20H21 (1)
Stoich.:	AB4C4D20E21 (1)
Weight, g/mol:	411.299811
ΔH_f, kcal/mol:	-64.28
Dipole, Da:	2.8
IP(EA), eV:	-10.22(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-5-propan-2-ylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)C(C1=NC(=NO1)C2CC2)NC(=O)CCN3C(=O)C4=C(C3=O)C=C(C=C4)Br

DOS

IR

Vibrations