Geometry & MOs

Info

ID:	245312
PubChem CID:	99443284
Reduced:	ClO2N5C25H34 (1)
Stoich.:	AB2C5D25E34 (1)
Weight, g/mol:	471.240103
ΔH_f, kcal/mol:	-57.91
Dipole, Da:	6.05
IP(EA), eV:	-8.89(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCC1=C(C=NN1C2=CC(=CC=C2)Cl)C(=O)N3CCN(CC3)CC(=O)N4C[C@@H](C[C@@H](C4)C)C

DOS

IR

Vibrations