Geometry & MOs

Info

ID:	207649
PubChem CID:	80433609
Reduced:	ClON2C17H23 (1)
Stoich.:	ABC2D17E23 (1)
Weight, g/mol:	232.132411
ΔH_f, kcal/mol:	-35.45
Dipole, Da:	3.49
IP(EA), eV:	-9.25(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C(=C(C(=N2)CC(C)C)CO)Cl)C

DOS

IR

Vibrations