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

C15H13F7N4O3S — CID 23545979

IUPAC3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCOc1cnn(-c2ccnc(SCC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)n2)c1
InChIInChI=1S/C15H13F7N4O3S/c1-8(13(16,17)14(18,19)15(20,21)22)29-11(27)7-30-12-23-4-3-10(25-12)26-6-9(28-2)5-24-26/h3-6,8H,7H2,1-2H3
InChIKeyJUGLBISOWJTPCP-UHFFFAOYSA-N
MW462.35 g/mol
LogP3.53
Rot. Bonds8

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

3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 23545979) has the molecular formula C15H13F7N4O3S and a molecular weight of 462.35 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID23545979
Molecular FormulaC15H13F7N4O3S
Molecular Weight462.35 g/mol
Exact Mass462.06
IUPAC Name3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCOc1cnn(-c2ccnc(SCC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)n2)c1
InChIInChI=1S/C15H13F7N4O3S/c1-8(13(16,17)14(18,19)15(20,21)22)29-11(27)7-30-12-23-4-3-10(25-12)26-6-9(28-2)5-24-26/h3-6,8H,7H2,1-2H3
InChIKeyJUGLBISOWJTPCP-UHFFFAOYSA-N
XLogP3.53
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-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

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
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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 23545979) is 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-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-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is COc1cnn(-c2ccnc(SCC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)n2)c1.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is JUGLBISOWJTPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7N4O3S/c1-8(13(16,17)14(18,19)15(20,21)22)29-11(27)7-30-12-23-4-3-10(25-12)26-6-9(28-2)5-24-26/h3-6,8H,7H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
3,3,4,4,5,5,5-heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 462.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23545979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).