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

C13H9F7N4O2S — CID 10136772

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F7N4O2S/c14-11(15,12(16,17)13(18,19)20)7-26-9(25)6-27-10-21-4-2-8(23-10)24-5-1-3-22-24/h1-5H,6-7H2
InChIKeyHPWKQSAJDCETDF-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.13
Rot. Bonds7

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

2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 10136772) has the molecular formula C13H9F7N4O2S and a molecular weight of 418.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID10136772
Molecular FormulaC13H9F7N4O2S
Molecular Weight418.29 g/mol
Exact Mass418.03
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F7N4O2S/c14-11(15,12(16,17)13(18,19)20)7-26-9(25)6-27-10-21-4-2-8(23-10)24-5-1-3-22-24/h1-5H,6-7H2
InChIKeyHPWKQSAJDCETDF-UHFFFAOYSA-N
XLogP3.13
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

3-([1,2,4]Triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one
CID 42896569
Methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate
CID 42928927
2,2-Difluoroethyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9857490
3,3,3-Trifluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9880658
2,2,2-Trifluoroethyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9901539
1,1,1-Trifluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9967383
2,2,3,3,3-Pentafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9969263
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 10110657
2-(4,4-Difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine
CID 11550747
2,2,2-Trifluoroethyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545970
2,2,2-Trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545973
3,3,4,4,4-Pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545974

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate (CID 10136772) is 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate is O=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is HPWKQSAJDCETDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F7N4O2S/c14-11(15,12(16,17)13(18,19)20)7-26-9(25)6-27-10-21-4-2-8(23-10)24-5-1-3-22-24/h1-5H,6-7H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 418.29 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 10136772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).