Geometry & MOs

Info

ID:	165972
PubChem CID:	74620979
Reduced:	Cl2S2O3N4H12C16 (1)
Stoich.:	A2B2C3D4E12F16 (1)
Weight, g/mol:	449.141866
ΔH_f, kcal/mol:	10.87
Dipole, Da:	1.66
IP(EA), eV:	-8.57(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)CSC2=NC(=O)C(N=N2)C3=C(SC(=C3)Cl)Cl

DOS

IR

Vibrations