Geometry & MOs

Info

ID:	192410
PubChem CID:	78266708
Reduced:	Cl2N6C25H25 (1)
Stoich.:	A2B6C25D25 (1)
Weight, g/mol:	342.03678
ΔH_f, kcal/mol:	135.85
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.207511
Charge, e:	0

Chem-info

IUPAC name:

1-[5-(4-bromophenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]ethanone

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC=CC2=CC=CC=C2)C3=NC=NC4=C3C=NN4CC5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations