Geometry & MOs

Info

ID:	124472
PubChem CID:	50884856
Reduced:	BrNO3C18H20 (1)
Stoich.:	ABC3D18E20 (1)
Weight, g/mol:	271.168462
ΔH_f, kcal/mol:	-53.57
Dipole, Da:	2.33
IP(EA), eV:	-8.24(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-2-phenyl-4-(piperidin-1-ylmethyl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C=NC2=CC=C(C=C2)OC)Br)OCC

DOS

IR

Vibrations