Geometry & MOs

Info

ID:	38395
PubChem CID:	8034664
Reduced:	FO2N4C15H18 (1)
Stoich.:	AB2C4D15E18 (1)
Weight, g/mol:	346.154209
ΔH_f, kcal/mol:	-73.97
Dipole, Da:	13.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789060
Charge, e:	0

Chem-info

IUPAC name:

N-[4-cyano-2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-3-phenylpropanamide

Drug info:

PubChemData

Smile

CC(C)[NH+]1CC2=C(NC1)N(C(=O)NC2=O)C3=CC=CC=C3F

DOS

IR

Vibrations