Geometry & MOs

Info

ID:	43552
PubChem CID:	10321460
Reduced:	BrClOSN3H15C19 (1)
Stoich.:	ABCDE3F15G19 (1)
Weight, g/mol:	448.127773
ΔH_f, kcal/mol:	17.79
Dipole, Da:	6.21
IP(EA), eV:	-8.67(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)CCCl)C4=CC=C(C=C4)Br

DOS

IR

Vibrations