Geometry & MOs

Info

ID:	194603
PubChem CID:	78560520
Reduced:	BrNO3C20H20 (1)
Stoich.:	ABC3D20E20 (1)
Weight, g/mol:	419.184506
ΔH_f, kcal/mol:	-68.06
Dipole, Da:	3.28
IP(EA), eV:	-9.19(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(3-methylphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN(C)C(=O)COC(=O)C=CC2=CC=CC=C2Br

DOS

IR

Vibrations