Geometry & MOs

Info

ID:	89873
PubChem CID:	49965124
Reduced:	SN3O4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	377.99776
ΔH_f, kcal/mol:	-58.28
Dipole, Da:	7.25
IP(EA), eV:	-8.98(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-iodophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2C3=C(NN=C3C(=O)N2CC(OC)OC)C4=CC=CS4

DOS

IR

Vibrations