ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate

C13H14F3N5O2 — CID 23546015

IUPACethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate
SMILESCCOC(=O)CN(C)c1nccc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C13H14F3N5O2/c1-3-23-11(22)8-20(2)12-17-6-4-10(18-12)21-7-5-9(19-21)13(14,15)16/h4-7H,3,8H2,1-2H3
InChIKeyZOEHLEFITMNRKN-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate

ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate (PubChem CID 23546015) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate
PubChem CID23546015
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Nameethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate
SMILESCCOC(=O)CN(C)c1nccc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C13H14F3N5O2/c1-3-23-11(22)8-20(2)12-17-6-4-10(18-12)21-7-5-9(19-21)13(14,15)16/h4-7H,3,8H2,1-2H3
InChIKeyZOEHLEFITMNRKN-UHFFFAOYSA-N
XLogP1.68
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate (CID 23546015) is ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate is CCOC(=O)CN(C)c1nccc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate?
The InChIKey is ZOEHLEFITMNRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-3-23-11(22)8-20(2)12-17-6-4-10(18-12)21-7-5-9(19-21)13(14,15)16/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate?
ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate has a molecular weight of 329.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate is sourced from PubChem (CID 23546015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).