2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate

C14H10F8N4O2S — CID 23545988

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H10F8N4O2S/c15-10(16)13(19,20)14(21,22)12(17,18)7-28-9(27)6-29-11-23-4-2-8(25-11)26-5-1-3-24-26/h1-5,10H,6-7H2
InChIKeyYMNVICKVSAEVPL-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.47
Rot. Bonds9

About 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate

2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 23545988) has the molecular formula C14H10F8N4O2S and a molecular weight of 450.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID23545988
Molecular FormulaC14H10F8N4O2S
Molecular Weight450.31 g/mol
Exact Mass450.04
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H10F8N4O2S/c15-10(16)13(19,20)14(21,22)12(17,18)7-28-9(27)6-29-11-23-4-2-8(25-11)26-5-1-3-24-26/h1-5,10H,6-7H2
InChIKeyYMNVICKVSAEVPL-UHFFFAOYSA-N
XLogP3.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate (CID 23545988) is 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate is O=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is YMNVICKVSAEVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F8N4O2S/c15-10(16)13(19,20)14(21,22)12(17,18)7-28-9(27)6-29-11-23-4-2-8(25-11)26-5-1-3-24-26/h1-5,10H,6-7H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 450.31 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 23545988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).