Geometry & MOs

Info

ID:	287377
PubChem CID:	104239523
Reduced:	BrON2C12H19 (1)
Stoich.:	ABC2D12E19 (1)
Weight, g/mol:	336.05857
ΔH_f, kcal/mol:	-37.8
Dipole, Da:	6.29
IP(EA), eV:	-8.91(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-5-cyclopentyl-2-(2,6-dimethylpyrimidin-4-yl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CCC(C)N1C(=O)C(=C(N1)C2CCCC2)Br

DOS

IR

Vibrations