Geometry & MOs

Info

ID:	43362
PubChem CID:	10321177
Reduced:	NF3O3H24C25 (1)
Stoich.:	AB3C3D24E25 (1)
Weight, g/mol:	443.182062
ΔH_f, kcal/mol:	-235.09
Dipole, Da:	7.42
IP(EA), eV:	-9.35(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[1-(2-hydroxyethyl)-3-oxo-5-propyl-2-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

CCCC[C@@H](C1=CC=CC(=N1)C2=CC=C(C=C2)C(F)(F)F)OC3=CC=C(C=C3)CC(=O)O

DOS

IR

Vibrations