Geometry & MOs

Info

ID:	207650
PubChem CID:	80433610
Reduced:	ON4C12H16 (1)
Stoich.:	AB4C12D16 (1)
Weight, g/mol:	310.04292
ΔH_f, kcal/mol:	8.56
Dipole, Da:	6.28
IP(EA), eV:	-9.34(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-5-(2-methylpropyl)-2-(6-methylpyrimidin-4-yl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations