2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine

C15H13F7N4O2S — CID 142164725

IUPAC2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine
SMILESC=C(CSc1nccc(-n2cc(OC)cn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F7N4O2S/c1-9(28-8-13(16,17)14(18,19)15(20,21)22)7-29-12-23-4-3-11(25-12)26-6-10(27-2)5-24-26/h3-6H,1,7-8H2,2H3
InChIKeyTXQJOBFUDDSRDF-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.13
Rot. Bonds9

About 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine

2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine (PubChem CID 142164725) has the molecular formula C15H13F7N4O2S and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine.

Molecular Properties

Compound Name2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine
PubChem CID142164725
Molecular FormulaC15H13F7N4O2S
Molecular Weight446.35 g/mol
Exact Mass446.06
IUPAC Name2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine
SMILESC=C(CSc1nccc(-n2cc(OC)cn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F7N4O2S/c1-9(28-8-13(16,17)14(18,19)15(20,21)22)7-29-12-23-4-3-11(25-12)26-6-10(27-2)5-24-26/h3-6H,1,7-8H2,2H3
InChIKeyTXQJOBFUDDSRDF-UHFFFAOYSA-N
XLogP4.13
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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
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
3,3,4,4,5,5,5-Heptafluoropentan-2-yl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545979
2,2,3,3,4,4,4-Heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545985
2,2,3,3,4,4,4-Heptafluorobutyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545986

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine?
The IUPAC name of 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine (CID 142164725) is 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine.
What is the SMILES notation for 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine?
The canonical SMILES for 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine is C=C(CSc1nccc(-n2cc(OC)cn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine?
The InChIKey is TXQJOBFUDDSRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7N4O2S/c1-9(28-8-13(16,17)14(18,19)15(20,21)22)7-29-12-23-4-3-11(25-12)26-6-10(27-2)5-24-26/h3-6H,1,7-8H2,2H3.
What are the key properties of 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine?
2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine has a molecular weight of 446.35 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enylsulfanyl]-4-(4-methoxypyrazol-1-yl)pyrimidine is sourced from PubChem (CID 142164725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).