Geometry & MOs

Info

ID:	396994
PubChem CID:	135029561
Reduced:	F3N5O7H24C33 (1)
Stoich.:	A3B5C7D24E33 (1)
Weight, g/mol:	361.140197
ΔH_f, kcal/mol:	-137.34
Dipole, Da:	8.42
IP(EA), eV:	-9.58(-2.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-amino-1,1,1-trifluoro-2-phenylpropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C(CNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C(F)(F)F)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5

DOS

IR

Vibrations