Geometry & MOs

Info

ID:	164747
PubChem CID:	74446364
Reduced:	NF2O4C22H26 (1)
Stoich.:	AB2C4D22E26 (1)
Weight, g/mol:	289.09819
ΔH_f, kcal/mol:	-176.43
Dipole, Da:	23.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016828
Charge, e:	0

Chem-info

IUPAC name:

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)C[NH+]2CCCC(C2)C(=O)C3=C(C=CC(=C3)F)F)OC)OC

DOS

IR

Vibrations