Geometry & MOs

Info

ID:	62951
PubChem CID:	26737766
Reduced:	SO4N5H17C20 (1)
Stoich.:	AB4C5D17E20 (1)
Weight, g/mol:	407.19574
ΔH_f, kcal/mol:	-23.74
Dipole, Da:	8.53
IP(EA), eV:	-9.02(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C=N3)CC(=O)NC4=C(C(=CC=C4)[N+](=O)[O-])C)C

DOS

IR

Vibrations