ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate

C16H9Cl2F6N5O3S — CID 57096105

About ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate

ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate (PubChem CID 57096105) has the molecular formula C16H9Cl2F6N5O3S and a molecular weight of 536.24 g/mol. Its IUPAC name is ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate.

Molecular Properties

• Compound Name: ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate
• PubChem CID: 57096105
• Molecular Formula: C16H9Cl2F6N5O3S
• Molecular Weight: 536.24 g/mol
• Exact Mass: 534.97
• IUPAC Name: ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate
• SMILES: CCOC=Nc1c(S(=O)C(F)(F)F)c(-c2ncon2)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C16H9Cl2F6N5O3S/c1-2-31-5-26-14-12(33(30)16(22,23)24)10(13-25-6-32-28-13)27-29(14)11-8(17)3-7(4-9(11)18)15(19,20)21/h3-6H,2H2,1H3
• InChIKey: XRLDZDDRLICPAB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 95.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.24
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate?

The IUPAC name of ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate (CID 57096105) is ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate.

What is the SMILES notation for ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate?

The canonical SMILES for ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate is CCOC=Nc1c(S(=O)C(F)(F)F)c(-c2ncon2)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate?

The InChIKey is XRLDZDDRLICPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F6N5O3S/c1-2-31-5-26-14-12(33(30)16(22,23)24)10(13-25-6-32-28-13)27-29(14)11-8(17)3-7(4-9(11)18)15(19,20)21/h3-6H,2H2,1H3.

What are the key properties of ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate?

ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate has a molecular weight of 536.24 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate is sourced from PubChem (CID 57096105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).