Geometry & MOs

Info

ID:	234563
PubChem CID:	92298700
Reduced:	ON2S3C15H18 (1)
Stoich.:	AB2C3D15E18 (1)
Weight, g/mol:	396.168522
ΔH_f, kcal/mol:	1.95
Dipole, Da:	1.88
IP(EA), eV:	-8.78(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)N2C(=O)[C@H]3CS[C@H](N3C2=S)C4=CSC=C4

DOS

IR

Vibrations