Geometry & MOs

Info

ID:	427009
PubChem CID:	135155011
Reduced:	N2Na2S3O9C37H38 (1)
Stoich.:	A2B2C3D9E37F38 (1)
Weight, g/mol:	295.035983
ΔH_f, kcal/mol:	-369.01
Dipole, Da:	21.5
IP(EA), eV:	-6.62(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(2-chloro-5-nitrophenyl)pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2C=CC(=C(C3=CC=C(C=C3)N(CC)CC4=CC(=CC=C4)S(=O)(=O)O)C5=CC=CC=C5S(=O)(=O)O)C=C2.[Na].[Na]

DOS

IR

Vibrations