Geometry & MOs

Info

ID:	34673
PubChem CID:	7978808
Reduced:	ClN3O4C20H24 (1)
Stoich.:	AB3C4D20E24 (1)
Weight, g/mol:	411.116126
ΔH_f, kcal/mol:	-113.72
Dipole, Da:	4.26
IP(EA), eV:	-8.3(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,6-difluoroanilino)-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=CC=C(C=C2)OC)Cl

DOS

IR

Vibrations