Geometry & MOs

Info

ID:	28553
PubChem CID:	828323
Reduced:	N2O4H10C17 (1)
Stoich.:	A2B4C10D17 (1)
Weight, g/mol:	316.043712
ΔH_f, kcal/mol:	-27.59
Dipole, Da:	3.98
IP(EA), eV:	-9.63(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C([C@H]([C@H](C(=N)O3)C#N)C4=CC=CO4)C(=O)O2

DOS

IR

Vibrations