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

C13H14F3N5O2 — CID 23546001

IUPAC3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCCC(F)(F)F)c1nccc(-n2cccn2)n1
InChIInChI=1S/C13H14F3N5O2/c1-20(9-11(22)23-8-4-13(14,15)16)12-17-6-3-10(19-12)21-7-2-5-18-21/h2-3,5-7H,4,8-9H2,1H3
InChIKeyMLCDRFRDNXXAEB-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.59
Rot. Bonds6

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

3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate (PubChem CID 23546001) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
PubChem CID23546001
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCCC(F)(F)F)c1nccc(-n2cccn2)n1
InChIInChI=1S/C13H14F3N5O2/c1-20(9-11(22)23-8-4-13(14,15)16)12-17-6-3-10(19-12)21-7-2-5-18-21/h2-3,5-7H,4,8-9H2,1H3
InChIKeyMLCDRFRDNXXAEB-UHFFFAOYSA-N
XLogP1.59
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The IUPAC name of 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate (CID 23546001) is 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate.
What is the SMILES notation for 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The canonical SMILES for 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate is CN(CC(=O)OCCC(F)(F)F)c1nccc(-n2cccn2)n1.
What is the InChIKey of 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The InChIKey is MLCDRFRDNXXAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-20(9-11(22)23-8-4-13(14,15)16)12-17-6-3-10(19-12)21-7-2-5-18-21/h2-3,5-7H,4,8-9H2,1H3.
What are the key properties of 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate has a molecular weight of 329.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 23546001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).