3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

C14H10ClF7N4O2S — CID 23545978

IUPAC3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCC(OC(=O)CSc1nccc(-n2cc(Cl)cn2)n1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H10ClF7N4O2S/c1-7(12(16,17)13(18,19)14(20,21)22)28-10(27)6-29-11-23-3-2-9(25-11)26-5-8(15)4-24-26/h2-5,7H,6H2,1H3
InChIKeyHJJCWQSGSBZJAL-UHFFFAOYSA-N
MW466.77 g/mol
LogP4.17
Rot. Bonds7

About 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 23545978) has the molecular formula C14H10ClF7N4O2S and a molecular weight of 466.77 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID23545978
Molecular FormulaC14H10ClF7N4O2S
Molecular Weight466.77 g/mol
Exact Mass466.01
IUPAC Name3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCC(OC(=O)CSc1nccc(-n2cc(Cl)cn2)n1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H10ClF7N4O2S/c1-7(12(16,17)13(18,19)14(20,21)22)28-10(27)6-29-11-23-3-2-9(25-11)26-5-8(15)4-24-26/h2-5,7H,6H2,1H3
InChIKeyHJJCWQSGSBZJAL-UHFFFAOYSA-N
XLogP4.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.77
LogP ≤ 54.17
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-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545979

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 23545978) is 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is CC(OC(=O)CSc1nccc(-n2cc(Cl)cn2)n1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is HJJCWQSGSBZJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF7N4O2S/c1-7(12(16,17)13(18,19)14(20,21)22)28-10(27)6-29-11-23-3-2-9(25-11)26-5-8(15)4-24-26/h2-5,7H,6H2,1H3.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 466.77 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23545978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).