Geometry & MOs

Info

ID:	34666
PubChem CID:	7978797
Reduced:	ClN3O3C21H22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	390.134635
ΔH_f, kcal/mol:	-35.61
Dipole, Da:	6.87
IP(EA), eV:	-9.1(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-methoxyphenyl)-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)OCC2=NC=C(O2)C3=CC=CC=C3)Cl

DOS

IR

Vibrations