Geometry & MOs

Info

ID:	325119
PubChem CID:	126680976
Reduced:	FCl2N4H15C23 (1)
Stoich.:	AB2C4D15E23 (1)
Weight, g/mol:	365.132861
ΔH_f, kcal/mol:	75.42
Dipole, Da:	5.95
IP(EA), eV:	-9.05(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butylsulfanyl-4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)hexan-3-one

Drug info:

PubChemData

Smile

C1=CC2=NC(=C(N2C=C1)C3=NC=CN3C4=CC=C(C=C4)CF)C5=C(C=CC(=C5)Cl)Cl

DOS

IR

Vibrations