Geometry & MOs

Info

ID:	229271
PubChem CID:	87567301
Reduced:	SO3N4C35H38 (1)
Stoich.:	AB3C4D35E38 (1)
Weight, g/mol:	334.131742
ΔH_f, kcal/mol:	5.81
Dipole, Da:	7.01
IP(EA), eV:	-8.91(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E,3E)-3-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CCOC(=O)CCCN1C(=CN=N1)/C=C\2/CN(CCC2SC(=O)C)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations