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

C16H10F9N3O2S — CID 86644475

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C#N)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H10F9N3O2S/c1-8-2-10(17)11(4-12(8)31(29)7-15(20,21)22)28-9(5-26)3-13(27-28)30-6-14(18,19)16(23,24)25/h2-4H,6-7H2,1H3
InChIKeyMRRHIIRDQARGHD-UHFFFAOYSA-N
MW479.32 g/mol
LogP4.44
Rot. Bonds6

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

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile (PubChem CID 86644475) has the molecular formula C16H10F9N3O2S and a molecular weight of 479.32 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile
PubChem CID86644475
Molecular FormulaC16H10F9N3O2S
Molecular Weight479.32 g/mol
Exact Mass479.04
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C#N)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H10F9N3O2S/c1-8-2-10(17)11(4-12(8)31(29)7-15(20,21)22)28-9(5-26)3-13(27-28)30-6-14(18,19)16(23,24)25/h2-4H,6-7H2,1H3
InChIKeyMRRHIIRDQARGHD-UHFFFAOYSA-N
XLogP4.44
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile (CID 86644475) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile is Cc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C#N)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile?
The InChIKey is MRRHIIRDQARGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F9N3O2S/c1-8-2-10(17)11(4-12(8)31(29)7-15(20,21)22)28-9(5-26)3-13(27-28)30-6-14(18,19)16(23,24)25/h2-4H,6-7H2,1H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile has a molecular weight of 479.32 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile is sourced from PubChem (CID 86644475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).