Geometry & MOs

Info

ID:	245808
PubChem CID:	103024029
Reduced:	ON3C11H17 (1)
Stoich.:	AB3C11D17 (1)
Weight, g/mol:	298.092912
ΔH_f, kcal/mol:	14.5
Dipole, Da:	4.67
IP(EA), eV:	-9.31(0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CCC(=O)C2(CC2)CN

DOS

IR

Vibrations