Geometry & MOs

Info

ID:	25752
PubChem CID:	630416
Reduced:	NO2C9H12 (2)
Stoich.:	AB2C9D12 (2)
Weight, g/mol:	333.184112
ΔH_f, kcal/mol:	-170.94
Dipole, Da:	2.92
IP(EA), eV:	-9.03(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dimethylphenyl)-4-[(2-ethylphenyl)iminomethyl]-5-methyl-4H-pyrazol-3-one

Drug info:

PubChemData

Smile

CCC1(C(=O)N(C(=O)N(C1=O)CC)CC)C2=CC=C(C=C2)OCC

DOS

IR

Vibrations