Geometry & MOs

Info

ID:

168238

PubChem CID:

74939333

Reduced:

O3N5H18C29 (1)

Stoich.:

A3B5C18D29 (1)

Weight, g/mol:

466.06405

ΔHf, kcal/mol:

139.9

Dipole, Da:

2.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.260383

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1OC(=C2)C3=NN(C=C3C=C(C#N)C4=NC5=CC=CC=C5C(=N4)[O-])C6=CC=CC=C6

DOS

IR

Vibrations