4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole

C15H8Cl2F10N2O2S — CID 86644442

About 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole

4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole (PubChem CID 86644442) has the molecular formula C15H8Cl2F10N2O2S and a molecular weight of 541.19 g/mol. Its IUPAC name is 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole.

Molecular Properties

• Compound Name: 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole
• PubChem CID: 86644442
• Molecular Formula: C15H8Cl2F10N2O2S
• Molecular Weight: 541.19 g/mol
• Exact Mass: 539.95
• IUPAC Name: 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole
• SMILES: Cc1cc(F)c(-n2nc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c2Cl)cc1SCC(F)(F)F
• InChI: InChI=1S/C15H8Cl2F10N2O2S/c1-5-2-6(18)7(3-8(5)32-4-13(20,21)22)29-10(17)9(16)11(28-29)30-14(23,24)12(19)31-15(25,26)27/h2-3,12H,4H2,1H3
• InChIKey: CNNMADILVSEBQE-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 36.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.19
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole?

The IUPAC name of 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole (CID 86644442) is 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole.

What is the SMILES notation for 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole?

The canonical SMILES for 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole is Cc1cc(F)c(-n2nc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c2Cl)cc1SCC(F)(F)F.

What is the InChIKey of 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole?

The InChIKey is CNNMADILVSEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F10N2O2S/c1-5-2-6(18)7(3-8(5)32-4-13(20,21)22)29-10(17)9(16)11(28-29)30-14(23,24)12(19)31-15(25,26)27/h2-3,12H,4H2,1H3.

What are the key properties of 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole?

4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole has a molecular weight of 541.19 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole is sourced from PubChem (CID 86644442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).