Geometry & MOs

Info

ID:	418420
PubChem CID:	135104649
Reduced:	O2N3C13H19 (1)
Stoich.:	A2B3C13D19 (1)
Weight, g/mol:	355.200825
ΔH_f, kcal/mol:	-67.93
Dipole, Da:	6.32
IP(EA), eV:	-9.36(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](CN1C(=O)CCN)O)CC2=CC=CC=N2

DOS

IR

Vibrations