Geometry & MOs

Info

ID:	158654
PubChem CID:	56464438
Reduced:	S2N3O6C17H27 (1)
Stoich.:	A2B3C6D17E27 (1)
Weight, g/mol:	421.167142
ΔH_f, kcal/mol:	-229.11
Dipole, Da:	6.3
IP(EA), eV:	-9.36(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[1-[4-(2-ethylsulfonylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

Drug info:

PubChemData

Smile

CCS(=O)(=O)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)N(C)C)N2CCOCC2

DOS

IR

Vibrations