Geometry & MOs

Info

ID:	171875
PubChem CID:	75436386
Reduced:	OSN3C10H17 (1)
Stoich.:	ABC3D10E17 (1)
Weight, g/mol:	317.153955
ΔH_f, kcal/mol:	-17.36
Dipole, Da:	6.92
IP(EA), eV:	-8.73(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,5-dimethyl-4H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC1CCC(N1C2=NC(=NS2)COC)C

DOS

IR

Vibrations