Geometry & MOs

Info

ID:	66176
PubChem CID:	46500379
Reduced:	ClN2O2F3C17H20 (1)
Stoich.:	AB2C2D3E17F20 (1)
Weight, g/mol:	408.088611
ΔH_f, kcal/mol:	-234.56
Dipole, Da:	4.45
IP(EA), eV:	-9.68(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chlorophenyl)methylsulfanyl]-1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)N2C(CC(=N2)CCC(C)C)(C(F)(F)F)O)Cl

DOS

IR

Vibrations