Geometry & MOs

Info

ID:	207651
PubChem CID:	80433611
Reduced:	BrON4C12H15 (1)
Stoich.:	ABC4D12E15 (1)
Weight, g/mol:	324.04734
ΔH_f, kcal/mol:	20.11
Dipole, Da:	7.97
IP(EA), eV:	-9.34(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-2-(2-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC1=CC(=NC=N1)N2C(=O)C(=C(N2)CC(C)C)Br

DOS

IR

Vibrations