1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole

C16H13F9N2OS — CID 86644431

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C)cc1SCC(F)(F)F
InChIInChI=1S/C16H13F9N2OS/c1-8-3-10(17)11(5-12(8)29-7-15(20,21)22)27-9(2)4-13(26-27)28-6-14(18,19)16(23,24)25/h3-5H,6-7H2,1-2H3
InChIKeyRENFCGWSTCSPHW-UHFFFAOYSA-N
MW452.34 g/mol
LogP5.86
Rot. Bonds6

About 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole (PubChem CID 86644431) has the molecular formula C16H13F9N2OS and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
PubChem CID86644431
Molecular FormulaC16H13F9N2OS
Molecular Weight452.34 g/mol
Exact Mass452.06
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C)cc1SCC(F)(F)F
InChIInChI=1S/C16H13F9N2OS/c1-8-3-10(17)11(5-12(8)29-7-15(20,21)22)27-9(2)4-13(26-27)28-6-14(18,19)16(23,24)25/h3-5H,6-7H2,1-2H3
InChIKeyRENFCGWSTCSPHW-UHFFFAOYSA-N
XLogP5.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole (CID 86644431) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole is Cc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C)cc1SCC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The InChIKey is RENFCGWSTCSPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9N2OS/c1-8-3-10(17)11(5-12(8)29-7-15(20,21)22)27-9(2)4-13(26-27)28-6-14(18,19)16(23,24)25/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole has a molecular weight of 452.34 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole is sourced from PubChem (CID 86644431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).