Geometry & MOs

Info

ID:	34650
PubChem CID:	7978776
Reduced:	ClN4O4C16H21 (1)
Stoich.:	AB4C4D16E21 (1)
Weight, g/mol:	419.124798
ΔH_f, kcal/mol:	-136.72
Dipole, Da:	3.38
IP(EA), eV:	-9.34(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-methyl-3-nitrophenyl)-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)N2CCNC2=O)Cl

DOS

IR

Vibrations