Geometry & MOs

Info

ID:	34656
PubChem CID:	7978784
Reduced:	ClN3O4C21H24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	391.166269
ΔH_f, kcal/mol:	-119.37
Dipole, Da:	0.85
IP(EA), eV:	-9.08(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)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)OCC(=O)C2=CC=C(C=C2)NC(=O)C)Cl

DOS

IR

Vibrations