Geometry & MOs

Info

ID:	85479
PubChem CID:	49875722
Reduced:	OSN3H19C22 (1)
Stoich.:	ABC3D19E22 (1)
Weight, g/mol:	638.03512
ΔH_f, kcal/mol:	66.88
Dipole, Da:	5.39
IP(EA), eV:	-8.42(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3,5-dibromo-4-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)C)SC2=CC=CC=C2N/C=C\3/C(=O)C=CC4=CC=CC=C43

DOS

IR

Vibrations