Geometry & MOs

Info

ID:	59609
PubChem CID:	24888366
Reduced:	BrNCl2O5H20C21 (1)
Stoich.:	ABC2D5E20F21 (1)
Weight, g/mol:	478.204801
ΔH_f, kcal/mol:	-193.29
Dipole, Da:	5.02
IP(EA), eV:	-9.37(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3-chlorophenyl)-3-[2-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

Drug info:

PubChemData

Smile

CN1CC[C@@H]([C@H]1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=C(C=C(C=C4)Br)Cl)O)O.Cl

DOS

IR

Vibrations