2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

C13H8ClF7N4O2S — CID 23545981

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESO=C(CSc1nccc(-n2cc(Cl)cn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8ClF7N4O2S/c14-7-3-23-25(4-7)8-1-2-22-10(24-8)28-5-9(26)27-6-11(15,16)12(17,18)13(19,20)21/h1-4H,5-6H2
InChIKeyIZLIKKBZSXIJMA-UHFFFAOYSA-N
MW452.74 g/mol
LogP3.78
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 23545981) has the molecular formula C13H8ClF7N4O2S and a molecular weight of 452.74 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID23545981
Molecular FormulaC13H8ClF7N4O2S
Molecular Weight452.74 g/mol
Exact Mass451.99
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESO=C(CSc1nccc(-n2cc(Cl)cn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8ClF7N4O2S/c14-7-3-23-25(4-7)8-1-2-22-10(24-8)28-5-9(26)27-6-11(15,16)12(17,18)13(19,20)21/h1-4H,5-6H2
InChIKeyIZLIKKBZSXIJMA-UHFFFAOYSA-N
XLogP3.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,3,3,4,4,4-Heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 10136772
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
3,3,4,4,4-Pentafluorobutan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545975
3,3,4,4,5,5,5-Heptafluoropentan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545977
3,3,4,4,5,5,5-Heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545978

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 23545981) is 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is O=C(CSc1nccc(-n2cc(Cl)cn2)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-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is IZLIKKBZSXIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF7N4O2S/c14-7-3-23-25(4-7)8-1-2-22-10(24-8)28-5-9(26)27-6-11(15,16)12(17,18)13(19,20)21/h1-4H,5-6H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 452.74 g/mol, XLogP of 3.78, 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-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23545981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).