Geometry & MOs

Info

ID:	71297
PubChem CID:	48414587
Reduced:	BrFON2C15H16 (1)
Stoich.:	ABCD2E15F16 (1)
Weight, g/mol:	410.112123
ΔH_f, kcal/mol:	-11.0
Dipole, Da:	3.32
IP(EA), eV:	-8.88(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=C(C=CC(=C2)F)Br

DOS

IR

Vibrations