Geometry & MOs

Info

ID:	34570
PubChem CID:	7978680
Reduced:	ClN3O3C21H22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	407.124798
ΔH_f, kcal/mol:	-76.59
Dipole, Da:	5.14
IP(EA), eV:	-8.44(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)C(=O)OCC(=O)NC2=CC3=CC=CC=C3C=C2)Cl

DOS

IR

Vibrations