Geometry & MOs

Info

ID:	36534
PubChem CID:	8008067
Reduced:	ClN2O2C21H26 (1)
Stoich.:	AB2C2D21E26 (1)
Weight, g/mol:	411.231063
ΔH_f, kcal/mol:	-43.22
Dipole, Da:	6.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.031602
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methylpiperidin-1-yl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

Drug info:

PubChemData

Smile

C[C@@H]1CCC[NH+](C1)[C@H](C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC)Cl

DOS

IR

Vibrations