Geometry & MOs

Info

ID:	62257
PubChem CID:	26718646
Reduced:	SO4N5H19C20 (1)
Stoich.:	AB4C5D19E20 (1)
Weight, g/mol:	458.243024
ΔH_f, kcal/mol:	-41.52
Dipole, Da:	4.97
IP(EA), eV:	-8.81(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CNC3=NS(=O)(=O)C4=CC=CC=C43

DOS

IR

Vibrations