Geometry & MOs

Info

ID:	59375
PubChem CID:	24844233
Reduced:	NaN2O2H16C18 (1)
Stoich.:	AB2C2D16E18 (1)
Weight, g/mol:	345.205242
ΔH_f, kcal/mol:	-46.06
Dipole, Da:	9.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801261
Charge, e:	0

Chem-info

IUPAC name:

butyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-propan-2-ylcarbamate

Drug info:

PubChemData

Smile

CC(=C1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C.[Na]

DOS

IR

Vibrations