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

C14H11F7N4O3S — CID 23545986

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCOc1cnn(-c2ccnc(SCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)n2)c1
InChIInChI=1S/C14H11F7N4O3S/c1-27-8-4-23-25(5-8)9-2-3-22-11(24-9)29-6-10(26)28-7-12(15,16)13(17,18)14(19,20)21/h2-5H,6-7H2,1H3
InChIKeyCXUROBQEJZAZJE-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.14
Rot. Bonds8

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

2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 23545986) has the molecular formula C14H11F7N4O3S and a molecular weight of 448.32 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID23545986
Molecular FormulaC14H11F7N4O3S
Molecular Weight448.32 g/mol
Exact Mass448.04
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCOc1cnn(-c2ccnc(SCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)n2)c1
InChIInChI=1S/C14H11F7N4O3S/c1-27-8-4-23-25(5-8)9-2-3-22-11(24-9)29-6-10(26)28-7-12(15,16)13(17,18)14(19,20)21/h2-5H,6-7H2,1H3
InChIKeyCXUROBQEJZAZJE-UHFFFAOYSA-N
XLogP3.14
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-methylamino]acetate
CID 23545972
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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 23545986) is 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is COc1cnn(-c2ccnc(SCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)n2)c1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is CXUROBQEJZAZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F7N4O3S/c1-27-8-4-23-25(5-8)9-2-3-22-11(24-9)29-6-10(26)28-7-12(15,16)13(17,18)14(19,20)21/h2-5H,6-7H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 448.32 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23545986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).