Geometry & MOs

Info

ID:	71480
PubChem CID:	48414938
Reduced:	SN3O3C18H25 (1)
Stoich.:	AB3C3D18E25 (1)
Weight, g/mol:	390.166746
ΔH_f, kcal/mol:	-51.41
Dipole, Da:	6.25
IP(EA), eV:	-9.02(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1=CC=CC(=C1)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations