Geometry & MOs

Info

ID:	73357
PubChem CID:	48417513
Reduced:	O2F3N5H14C17 (1)
Stoich.:	A2B3C5D14E17 (1)
Weight, g/mol:	348.02219
ΔH_f, kcal/mol:	-147.77
Dipole, Da:	3.03
IP(EA), eV:	-9.67(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[4-(2-bromophenoxy)butanoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1C(CN(C1=O)CC2=CC(=CC=C2)C(F)(F)F)C(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations