Geometry & MOs

Info

ID:	340526
PubChem CID:	127262537
Reduced:	N2F3O3H13C14 (1)
Stoich.:	A2B3C3D13E14 (1)
Weight, g/mol:	294.00039
ΔH_f, kcal/mol:	-227.45
Dipole, Da:	5.58
IP(EA), eV:	-9.41(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-bromophenyl)ethyl 1H-pyrazole-5-carboxylate

Drug info:

PubChemData

Smile

CC(C1=CC(=C(C=C1)OC)C(F)(F)F)OC(=O)C2=CNN=C2

DOS

IR

Vibrations