Geometry & MOs

Info

ID:	141034
PubChem CID:	52806670
Reduced:	ClN2O3C23H23 (1)
Stoich.:	AB2C3D23E23 (1)
Weight, g/mol:	447.109817
ΔH_f, kcal/mol:	-59.25
Dipole, Da:	6.71
IP(EA), eV:	-8.11(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(benzylamino)-3-chlorophenyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

COCCOC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)NCC3=CC=CC=C3)Cl

DOS

IR

Vibrations