Geometry & MOs

Info

ID:	34655
PubChem CID:	7978783
Reduced:	ClN4O5C18H21 (1)
Stoich.:	AB4C5D18E21 (1)
Weight, g/mol:	417.145534
ΔH_f, kcal/mol:	-123.83
Dipole, Da:	3.31
IP(EA), eV:	-9.46(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-acetamidophenyl)-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)NNC(=O)C2=CC=CO2)Cl

DOS

IR

Vibrations