Geometry & MOs

Info

ID:	34448
PubChem CID:	7978478
Reduced:	ClN3O3H14C17 (1)
Stoich.:	AB3C3D14E17 (1)
Weight, g/mol:	408.075596
ΔH_f, kcal/mol:	-32.64
Dipole, Da:	4.13
IP(EA), eV:	-9.67(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC(=O)NNC(=O)COC2=CC=C(C=C2)C#N)Cl

DOS

IR

Vibrations