Geometry & MOs

Info

ID:	34682
PubChem CID:	7978821
Reduced:	ClN3O3C22H28 (1)
Stoich.:	AB3C3D22E28 (1)
Weight, g/mol:	392.161518
ΔH_f, kcal/mol:	-68.67
Dipole, Da:	2.86
IP(EA), eV:	-8.75(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(1-cyanocyclopentyl)amino]-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)C2=C(N(C(=C2)C)C3CC3)C)Cl

DOS

IR

Vibrations