Geometry & MOs

Info

ID:	28414
PubChem CID:	827448
Reduced:	FSN2O2C17H17 (1)
Stoich.:	ABC2D2E17F17 (1)
Weight, g/mol:	228.089878
ΔH_f, kcal/mol:	-105.77
Dipole, Da:	4.71
IP(EA), eV:	-8.49(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-acetyl-1-phenylpyrazol-4-yl)ethanone

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC=CC=C3F

DOS

IR

Vibrations