Geometry & MOs

Info

ID:	56361
PubChem CID:	17425181
Reduced:	BrNSO6C21H24 (1)
Stoich.:	ABCD6E21F24 (1)
Weight, g/mol:	360.158626
ΔH_f, kcal/mol:	-170.62
Dipole, Da:	5.38
IP(EA), eV:	-8.68(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1OC)Br)S(=O)(=O)N(CC2=CC3=C(C=C2)OCO3)C4CCCC4

DOS

IR

Vibrations