Geometry & MOs

Info

ID:	34679
PubChem CID:	7978815
Reduced:	ClN3O3C21H26 (1)
Stoich.:	AB3C3D21E26 (1)
Weight, g/mol:	400.130218
ΔH_f, kcal/mol:	-97.38
Dipole, Da:	6.65
IP(EA), eV:	-8.32(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-cyanoanilino)-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)NC2=C(C=C(C=C2)C)C)Cl

DOS

IR

Vibrations