Geometry & MOs

Info

ID:	62963
PubChem CID:	26737810
Reduced:	ClN2O4H15C19 (1)
Stoich.:	AB2C4D15E19 (1)
Weight, g/mol:	388.226312
ΔH_f, kcal/mol:	-25.09
Dipole, Da:	4.39
IP(EA), eV:	-9.0(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)/C=C/C2=CC3=C(C=CC(=C3)Cl)OC2

DOS

IR

Vibrations