Geometry & MOs

Info

ID:	27796
PubChem CID:	823615
Reduced:	NOC5H5 (2)
Stoich.:	ABC5D5 (2)
Weight, g/mol:	312.066555
ΔH_f, kcal/mol:	34.15
Dipole, Da:	5.73
IP(EA), eV:	-10.75(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-(4-chlorobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC(C)(C#N)C1=CC=C(C=C1)[N+](=O)[O-]

DOS

IR

Vibrations