Geometry & MOs

Info

ID:	378917
PubChem CID:	134228433
Reduced:	F3O3N7C26H28 (1)
Stoich.:	A3B3C7D26E28 (1)
Weight, g/mol:	541.241308
ΔH_f, kcal/mol:	-150.78
Dipole, Da:	3.39
IP(EA), eV:	-8.56(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC#CC(=O)N1CCCC(CCC1)N2C(=C(C(=N2)C3=CN(N=C3)CC4=CC=CC=C4OC(F)(F)F)C(=O)N)N

DOS

IR

Vibrations