Geometry & MOs

Info

ID:	73132
PubChem CID:	48417054
Reduced:	BrO3N4C16H17 (1)
Stoich.:	AB3C4D16E17 (1)
Weight, g/mol:	327.133139
ΔH_f, kcal/mol:	-28.84
Dipole, Da:	3.86
IP(EA), eV:	-8.6(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-(5-amino-4-cyanopyrazole-1-carbonyl)phenyl]carbamate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)CC(=O)N2C(=C(C=N2)C#N)N)Br)OCC

DOS

IR

Vibrations