Geometry & MOs

Info

ID:	68616
PubChem CID:	46508770
Reduced:	SO2N4C29H30 (1)
Stoich.:	AB2C4D29E30 (1)
Weight, g/mol:	455.19574
ΔH_f, kcal/mol:	9.43
Dipole, Da:	8.54
IP(EA), eV:	-8.8(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CSC(C)C(=O)NCC2=CN(N=C2C3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations