3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

C13H10BrF5N4O2S — CID 23545974

IUPAC3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCC(OC(=O)CSc1nccc(-n2cc(Br)cn2)n1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10BrF5N4O2S/c1-7(12(15,16)13(17,18)19)25-10(24)6-26-11-20-3-2-9(22-11)23-5-8(14)4-21-23/h2-5,7H,6H2,1H3
InChIKeyOIQXMVHRLJMVJT-UHFFFAOYSA-N
MW461.21 g/mol
LogP3.65
Rot. Bonds6

About 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 23545974) has the molecular formula C13H10BrF5N4O2S and a molecular weight of 461.21 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID23545974
Molecular FormulaC13H10BrF5N4O2S
Molecular Weight461.21 g/mol
Exact Mass459.96
IUPAC Name3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCC(OC(=O)CSc1nccc(-n2cc(Br)cn2)n1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10BrF5N4O2S/c1-7(12(15,16)13(17,18)19)25-10(24)6-26-11-20-3-2-9(22-11)23-5-8(14)4-21-23/h2-5,7H,6H2,1H3
InChIKeyOIQXMVHRLJMVJT-UHFFFAOYSA-N
XLogP3.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.21
LogP ≤ 53.65
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
1,1,1-Trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545969
2,2,2-Trifluoroethyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545971
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-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 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 23545974) is 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is CC(OC(=O)CSc1nccc(-n2cc(Br)cn2)n1)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is OIQXMVHRLJMVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF5N4O2S/c1-7(12(15,16)13(17,18)19)25-10(24)6-26-11-20-3-2-9(22-11)23-5-8(14)4-21-23/h2-5,7H,6H2,1H3.
What are the key properties of 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 461.21 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23545974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).