Geometry & MOs

Info

ID:	34643
PubChem CID:	7978769
Reduced:	ClN4O4C17H21 (1)
Stoich.:	AB4C4D17E21 (1)
Weight, g/mol:	418.140783
ΔH_f, kcal/mol:	-77.87
Dipole, Da:	2.24
IP(EA), eV:	-9.35(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-benzoylhydrazinyl)-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=NOC(=C2)C)Cl

DOS

IR

Vibrations