Geometry & MOs

Info

ID:

124533

PubChem CID:

50887150

Reduced:

ClN3O7H20C22 (1)

Stoich.:

AB3C7D20E22 (1)

Weight, g/mol:

434.195405

ΔHf, kcal/mol:

-122.01

Dipole, Da:

10.97

IP(EA), eV:

 -9.12(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[3-methoxy-4-(2-phenylethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

Drug info:

PubChemData

Smile

CC\1=NN(C(=O)/C1=C/C2=CC(=C(C(=C2)OC)OC(C)C)[N+](=O)[O-])C3=CC(=C(C=C3)Cl)C(=O)O

DOS

IR

Vibrations