Geometry & MOs

Info

ID:	168670
PubChem CID:	75000222
Reduced:	FSO4N5C21H22 (1)
Stoich.:	ABC4D5E21F22 (1)
Weight, g/mol:	429.136125
ΔH_f, kcal/mol:	-99.29
Dipole, Da:	12.28
IP(EA), eV:	-8.85(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;chloride

Drug info:

PubChemData

Smile

CNC1CN(CC1OC)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=NC=CS4)C=CC(=O)OC)F

DOS

IR

Vibrations