Geometry & MOs

Info

ID:	71740
PubChem CID:	48415297
Reduced:	F2O2N3C19H21 (1)
Stoich.:	A2B2C3D19E21 (1)
Weight, g/mol:	342.124739
ΔH_f, kcal/mol:	-98.81
Dipole, Da:	5.79
IP(EA), eV:	-9.04(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CC(=O)N(C2)C3=C(C=C(C=C3)F)F

DOS

IR

Vibrations