Geometry & MOs

Info

ID:	157129
PubChem CID:	56422168
Reduced:	ClNO5C21H30 (1)
Stoich.:	ABC5D21E30 (1)
Weight, g/mol:	399.19582
ΔH_f, kcal/mol:	-217.53
Dipole, Da:	4.53
IP(EA), eV:	-8.66(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCCCOC1=C(C=C(C=C1Cl)C(=O)N2CCCCC2C3OCCO3)OCC

DOS

IR

Vibrations