Geometry & MOs

Info

ID:	198001
PubChem CID:	79028953
Reduced:	ClN2O2C11H15 (1)
Stoich.:	AB2C2D11E15 (1)
Weight, g/mol:	277.103811
ΔH_f, kcal/mol:	-77.94
Dipole, Da:	1.03
IP(EA), eV:	-9.12(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)N2CCC[C@@H]2CO)Cl

DOS

IR

Vibrations