Geometry & MOs

Info

ID:	268415
PubChem CID:	103599306
Reduced:	S2O3N4C21H22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	429.139009
ΔH_f, kcal/mol:	-22.95
Dipole, Da:	4.36
IP(EA), eV:	-9.55(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCNS(=O)(=O)C1=CC=C(C=C1)C=CC(=O)NC(C)C2=NC(=CS2)C3=CC=NC=C3

DOS

IR

Vibrations