2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate

C13H12F5N5O2 — CID 23545976

IUPAC2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(F)(F)C(F)(F)F)c1nccc(-n2cccn2)n1
InChIInChI=1S/C13H12F5N5O2/c1-22(7-10(24)25-8-12(14,15)13(16,17)18)11-19-5-3-9(21-11)23-6-2-4-20-23/h2-6H,7-8H2,1H3
InChIKeyIDNAHCJXNLGPKW-UHFFFAOYSA-N
MW365.26 g/mol
LogP1.84
Rot. Bonds6

About 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate

2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate (PubChem CID 23545976) has the molecular formula C13H12F5N5O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
PubChem CID23545976
Molecular FormulaC13H12F5N5O2
Molecular Weight365.26 g/mol
Exact Mass365.09
IUPAC Name2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(F)(F)C(F)(F)F)c1nccc(-n2cccn2)n1
InChIInChI=1S/C13H12F5N5O2/c1-22(7-10(24)25-8-12(14,15)13(16,17)18)11-19-5-3-9(21-11)23-6-2-4-20-23/h2-6H,7-8H2,1H3
InChIKeyIDNAHCJXNLGPKW-UHFFFAOYSA-N
XLogP1.84
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-Pyrazol-1-ylpyrimidin-4-yl)morpholine
CID 661544
methyl 1-(pyrimidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 78953592
Ethyl (1,2,4)triazolo(4,3-c)pyrimidine-3-carboxylate
CID 79822922
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
1,1,1-Trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545969
2,2,2-Trifluoroethyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545970

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate (CID 23545976) is 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate is CN(CC(=O)OCC(F)(F)C(F)(F)F)c1nccc(-n2cccn2)n1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The InChIKey is IDNAHCJXNLGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N5O2/c1-22(7-10(24)25-8-12(14,15)13(16,17)18)11-19-5-3-9(21-11)23-6-2-4-20-23/h2-6H,7-8H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate has a molecular weight of 365.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 23545976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).