Geometry & MOs

Info

ID:	64718
PubChem CID:	29203902
Reduced:	ClFON4C21H26 (1)
Stoich.:	ABCD4E21F26 (1)
Weight, g/mol:	424.173311
ΔH_f, kcal/mol:	-34.19
Dipole, Da:	6.01
IP(EA), eV:	-8.4(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=NN(C(=C1/C=C/C(=O)N2CCN(CC2)C3=CC=CC=C3F)Cl)CC(C)C

DOS

IR

Vibrations