Geometry & MOs

Info

ID:	245075
PubChem CID:	99437375
Reduced:	SO3N5H17C18 (1)
Stoich.:	AB3C5D17E18 (1)
Weight, g/mol:	427.093498
ΔH_f, kcal/mol:	21.87
Dipole, Da:	6.2
IP(EA), eV:	-9.22(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-O-(2-chloro-4-cyano-6-methoxyphenyl) 5-O-ethyl (3S)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

Drug info:

PubChemData

Smile

COCCN(CC1=NN=C(O1)C2=CC=CS2)C(=O)C3=CN4C=CN=C4C=C3

DOS

IR

Vibrations