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

C12H11F3N4O3S — CID 23545973

IUPAC2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCOc1cnn(-c2ccnc(SCC(=O)OCC(F)(F)F)n2)c1
InChIInChI=1S/C12H11F3N4O3S/c1-21-8-4-17-19(5-8)9-2-3-16-11(18-9)23-6-10(20)22-7-12(13,14)15/h2-5H,6-7H2,1H3
InChIKeySEDIAPLYWRSJCG-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.87
Rot. Bonds6

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

2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 23545973) has the molecular formula C12H11F3N4O3S and a molecular weight of 348.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID23545973
Molecular FormulaC12H11F3N4O3S
Molecular Weight348.31 g/mol
Exact Mass348.05
IUPAC Name2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCOc1cnn(-c2ccnc(SCC(=O)OCC(F)(F)F)n2)c1
InChIInChI=1S/C12H11F3N4O3S/c1-21-8-4-17-19(5-8)9-2-3-16-11(18-9)23-6-10(20)22-7-12(13,14)15/h2-5H,6-7H2,1H3
InChIKeySEDIAPLYWRSJCG-UHFFFAOYSA-N
XLogP1.87
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
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 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 23545973) is 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is COc1cnn(-c2ccnc(SCC(=O)OCC(F)(F)F)n2)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is SEDIAPLYWRSJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3S/c1-21-8-4-17-19(5-8)9-2-3-16-11(18-9)23-6-10(20)22-7-12(13,14)15/h2-5H,6-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 348.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23545973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).