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

C12H10F4N4O2S — CID 23545990

IUPAC2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)F
InChIInChI=1S/C12H10F4N4O2S/c13-10(14)12(15,16)7-22-9(21)6-23-11-17-4-2-8(19-11)20-5-1-3-18-20/h1-5,10H,6-7H2
InChIKeyZJHURGJGUMRKBM-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.20
Rot. Bonds7

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

2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 23545990) has the molecular formula C12H10F4N4O2S and a molecular weight of 350.30 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID23545990
Molecular FormulaC12H10F4N4O2S
Molecular Weight350.30 g/mol
Exact Mass350.05
IUPAC Name2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)F
InChIInChI=1S/C12H10F4N4O2S/c13-10(14)12(15,16)7-22-9(21)6-23-11-17-4-2-8(19-11)20-5-1-3-18-20/h1-5,10H,6-7H2
InChIKeyZJHURGJGUMRKBM-UHFFFAOYSA-N
XLogP2.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3-tetrafluoropropyl 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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate (CID 23545990) is 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate is O=C(CSc1nccc(-n2cccn2)n1)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is ZJHURGJGUMRKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N4O2S/c13-10(14)12(15,16)7-22-9(21)6-23-11-17-4-2-8(19-11)20-5-1-3-18-20/h1-5,10H,6-7H2.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate?
2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 350.30 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 23545990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).