Geometry & MOs

Info

ID:	245076
PubChem CID:	99437376
Reduced:	ClN3O5H18C21 (1)
Stoich.:	AB3C5D18E21 (1)
Weight, g/mol:	427.093498
ΔH_f, kcal/mol:	-85.19
Dipole, Da:	6.55
IP(EA), eV:	-8.96(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=NN([C@@H](C1)C(=O)OC2=C(C=C(C=C2Cl)C#N)OC)C3=CC=CC=C3

DOS

IR

Vibrations