Geometry & MOs

Info

ID:	373715
PubChem CID:	131319160
Reduced:	BrF2N2O2H5C9 (1)
Stoich.:	AB2C2D2E5F9 (1)
Weight, g/mol:	237.06689
ΔH_f, kcal/mol:	-141.63
Dipole, Da:	8.79
IP(EA), eV:	-10.06(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[amino(phenyl)methyl]-4-chloro-2-methyl-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1C(=O)O)C(F)F)N=C(N2)Br

DOS

IR

Vibrations