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

C16H13F9N2O2S — CID 86644432

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H13F9N2O2S/c1-8-3-10(17)11(5-12(8)30(28)7-15(20,21)22)27-9(2)4-13(26-27)29-6-14(18,19)16(23,24)25/h3-5H,6-7H2,1-2H3
InChIKeyMLHLPVFIJDKJPC-UHFFFAOYSA-N
MW468.34 g/mol
LogP4.87
Rot. Bonds6

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

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole (PubChem CID 86644432) has the molecular formula C16H13F9N2O2S and a molecular weight of 468.34 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
PubChem CID86644432
Molecular FormulaC16H13F9N2O2S
Molecular Weight468.34 g/mol
Exact Mass468.06
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H13F9N2O2S/c1-8-3-10(17)11(5-12(8)30(28)7-15(20,21)22)27-9(2)4-13(26-27)29-6-14(18,19)16(23,24)25/h3-5H,6-7H2,1-2H3
InChIKeyMLHLPVFIJDKJPC-UHFFFAOYSA-N
XLogP4.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.87
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-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole (CID 86644432) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)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-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole is Cc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The InChIKey is MLHLPVFIJDKJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9N2O2S/c1-8-3-10(17)11(5-12(8)30(28)7-15(20,21)22)27-9(2)4-13(26-27)29-6-14(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-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole has a molecular weight of 468.34 g/mol, XLogP of 4.87, 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-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole is sourced from PubChem (CID 86644432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).