Geometry & MOs

Info

ID:	34647
PubChem CID:	7978773
Reduced:	ClO3N4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	381.106704
ΔH_f, kcal/mol:	-19.45
Dipole, Da:	6.66
IP(EA), eV:	-9.48(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (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)OCC2=NN=C(O2)C3=CC=CC=C3)Cl

DOS

IR

Vibrations