1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

C18H12Cl2F6N4OS2 — CID 10196478

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 10196478) has the molecular formula C18H12Cl2F6N4OS2 and a molecular weight of 549.35 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
• PubChem CID: 10196478
• Molecular Formula: C18H12Cl2F6N4OS2
• Molecular Weight: 549.35 g/mol
• Exact Mass: 547.97
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
• SMILES: CC1=C(C)CS(=O)N(c2c(SC(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C18H12Cl2F6N4OS2/c1-8-6-29(33(31)7-9(8)2)16-15(32-18(24,25)26)13(5-27)28-30(16)14-11(19)3-10(4-12(14)20)17(21,22)23/h3-4H,6-7H2,1-2H3
• InChIKey: DDAJCDVDXBUXOX-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.35
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 10196478) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.

What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is CC1=C(C)CS(=O)N(c2c(SC(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?

The InChIKey is DDAJCDVDXBUXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F6N4OS2/c1-8-6-29(33(31)7-9(8)2)16-15(32-18(24,25)26)13(5-27)28-30(16)14-11(19)3-10(4-12(14)20)17(21,22)23/h3-4H,6-7H2,1-2H3.

What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 549.35 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 10196478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).