Geometry & MOs

Info

ID:	165361
PubChem CID:	74538602
Reduced:	FNO4C23H23 (1)
Stoich.:	ABC4D23E23 (1)
Weight, g/mol:	379.105623
ΔH_f, kcal/mol:	-126.21
Dipole, Da:	10.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769259
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4,6-dimethylpyrimidin-2-yl)-5-(4-fluorophenyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=CC=C3F)[O-]

DOS

IR

Vibrations