Geometry & MOs

Info

ID:	34667
PubChem CID:	7978798
Reduced:	ClN2O4C20H23 (1)
Stoich.:	AB2C4D20E23 (1)
Weight, g/mol:	357.124405
ΔH_f, kcal/mol:	-107.69
Dipole, Da:	3.95
IP(EA), eV:	-9.26(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyanophenyl)methyl (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)OC)Cl

DOS

IR

Vibrations