1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile

C16H11Cl5F4N4OS — CID 46910267

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile (PubChem CID 46910267) has the molecular formula C16H11Cl5F4N4OS and a molecular weight of 560.62 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile
• PubChem CID: 46910267
• Molecular Formula: C16H11Cl5F4N4OS
• Molecular Weight: 560.62 g/mol
• Exact Mass: 557.90
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile
• SMILES: CSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(OCCF)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H11Cl5F4N4OS/c1-31-12-10(6-26)28-29(13(12)27-14(15(19,20)21)30-3-2-22)11-8(17)4-7(5-9(11)18)16(23,24)25/h4-5,14,27H,2-3H2,1H3
• InChIKey: JYKIDNVYSOLGNE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 62.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile?

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile (CID 46910267) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile.

What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile?

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile is CSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(OCCF)C(Cl)(Cl)Cl.

What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile?

The InChIKey is JYKIDNVYSOLGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl5F4N4OS/c1-31-12-10(6-26)28-29(13(12)27-14(15(19,20)21)30-3-2-22)11-8(17)4-7(5-9(11)18)16(23,24)25/h4-5,14,27H,2-3H2,1H3.

What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile?

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile has a molecular weight of 560.62 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[[2,2,2-trichloro-1-(2-fluoroethoxy)ethyl]amino]pyrazole-3-carbonitrile is sourced from PubChem (CID 46910267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).