Geometry & MOs

Info

ID:	140416
PubChem CID:	52694097
Reduced:	FSN2O4C16H19 (1)
Stoich.:	ABC2D4E16F19 (1)
Weight, g/mol:	351.158292
ΔH_f, kcal/mol:	-118.05
Dipole, Da:	4.57
IP(EA), eV:	-8.82(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-ethoxyphenoxy)phenyl]-2,5-dimethylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CN([C@@H]2CCSC2)C(=O)C3=C(C=CC(=C3)F)[N+](=O)[O-]

DOS

IR

Vibrations