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

C16H12F9N3O2S — CID 123790336

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2CN=O)cc1SCC(F)(F)F
InChIInChI=1S/C16H12F9N3O2S/c1-8-2-10(17)11(4-12(8)31-7-15(20,21)22)28-9(5-26-29)3-13(27-28)30-6-14(18,19)16(23,24)25/h2-4H,5-7H2,1H3
InChIKeyHBQCEINQCLJBBV-UHFFFAOYSA-N
MW481.34 g/mol
LogP5.82
Rot. Bonds8

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

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole (PubChem CID 123790336) has the molecular formula C16H12F9N3O2S and a molecular weight of 481.34 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
PubChem CID123790336
Molecular FormulaC16H12F9N3O2S
Molecular Weight481.34 g/mol
Exact Mass481.05
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2CN=O)cc1SCC(F)(F)F
InChIInChI=1S/C16H12F9N3O2S/c1-8-2-10(17)11(4-12(8)31-7-15(20,21)22)28-9(5-26-29)3-13(27-28)30-6-14(18,19)16(23,24)25/h2-4H,5-7H2,1H3
InChIKeyHBQCEINQCLJBBV-UHFFFAOYSA-N
XLogP5.82
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole (CID 123790336) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-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-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole is Cc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2CN=O)cc1SCC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
The InChIKey is HBQCEINQCLJBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F9N3O2S/c1-8-2-10(17)11(4-12(8)31-7-15(20,21)22)28-9(5-26-29)3-13(27-28)30-6-14(18,19)16(23,24)25/h2-4H,5-7H2,1H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole has a molecular weight of 481.34 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole is sourced from PubChem (CID 123790336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).