1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate

C12H8F6N4O2S — CID 10110657

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-n2cccn2)n1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F6N4O2S/c13-11(14,15)9(12(16,17)18)24-8(23)6-25-10-19-4-2-7(21-10)22-5-1-3-20-22/h1-5,9H,6H2
InChIKeyZVECFZXKVBFLBZ-UHFFFAOYSA-N
MW386.28 g/mol
LogP2.79
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 10110657) has the molecular formula C12H8F6N4O2S and a molecular weight of 386.28 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID10110657
Molecular FormulaC12H8F6N4O2S
Molecular Weight386.28 g/mol
Exact Mass386.03
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-n2cccn2)n1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F6N4O2S/c13-11(14,15)9(12(16,17)18)24-8(23)6-25-10-19-4-2-7(21-10)22-5-1-3-20-22/h1-5,9H,6H2
InChIKeyZVECFZXKVBFLBZ-UHFFFAOYSA-N
XLogP2.79
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate
CID 42928927
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
2,2,3,3,4,4,4-Heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 10136772
2-(4,4-Difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine
CID 11550747
2,2,2-Trifluoroethyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545970
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate (CID 10110657) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate is O=C(CSc1nccc(-n2cccn2)n1)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is ZVECFZXKVBFLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N4O2S/c13-11(14,15)9(12(16,17)18)24-8(23)6-25-10-19-4-2-7(21-10)22-5-1-3-20-22/h1-5,9H,6H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 386.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 10110657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).