Geometry & MOs

Info

ID:	319223
PubChem CID:	126655357
Reduced:	FO4N6H27C28 (1)
Stoich.:	AB4C6D27E28 (1)
Weight, g/mol:	181.121512
ΔH_f, kcal/mol:	-85.53
Dipole, Da:	3.53
IP(EA), eV:	-8.78(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6S)-6-methyl-1-(1H-pyrazol-5-yl)piperidin-3-ol

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC2=C(C1=O)C(=CC(=N2)C3=C(C=CC=C3F)C#N)N4C=CC(=N4)N5CCCC(C5)C=O

DOS

IR

Vibrations