Geometry & MOs

Info

ID:	234565
PubChem CID:	92298702
Reduced:	N2S2O3C19H20 (1)
Stoich.:	A2B2C3D19E20 (1)
Weight, g/mol:	396.168522
ΔH_f, kcal/mol:	-57.3
Dipole, Da:	3.35
IP(EA), eV:	-8.83(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]2CC(=NN2C(=O)CSCC(=O)OC)C3=CC=CS3

DOS

IR

Vibrations