Geometry & MOs

Info

ID:	296648
PubChem CID:	117587323
Reduced:	SN2O3C19H20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	336.097088
ΔH_f, kcal/mol:	4.86
Dipole, Da:	6.3
IP(EA), eV:	-9.06(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4-nitrophenyl)-N-(6-pyrazol-1-ylpyrimidin-4-yl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CCC(C1)(CNC(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-])C3=CSC=C3

DOS

IR

Vibrations