Geometry & MOs

Info

ID:	378915
PubChem CID:	134225020
Reduced:	OSN5C17H17 (1)
Stoich.:	ABC5D17E17 (1)
Weight, g/mol:	545.216236
ΔH_f, kcal/mol:	87.53
Dipole, Da:	4.2
IP(EA), eV:	-8.64(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CS(=O)CCC1(CC#N)N2C=C(C=N2)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations