Geometry & MOs

Info

ID:	167782
PubChem CID:	74874480
Reduced:	ON2S2C13H16 (1)
Stoich.:	AB2C2D13E16 (1)
Weight, g/mol:	297.124405
ΔH_f, kcal/mol:	9.04
Dipole, Da:	2.71
IP(EA), eV:	-9.01(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1CCCCC1N2C(=O)C3C=CSC3=NC2=S

DOS

IR

Vibrations