Geometry & MOs

Info

ID:	34652
PubChem CID:	7978780
Reduced:	ClN3O3C14H20 (1)
Stoich.:	AB3C3D14E20 (1)
Weight, g/mol:	404.1139
ΔH_f, kcal/mol:	-106.49
Dipole, Da:	6.29
IP(EA), eV:	-9.53(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)OCC(=O)NC)Cl

DOS

IR

Vibrations