ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate

C12H11F3N4O2S — CID 23546033

IUPACethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H11F3N4O2S/c1-2-21-10(20)7-22-11-16-5-3-9(17-11)19-6-4-8(18-19)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyXZFJWBZKXGYHEY-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 23546033) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate
PubChem CID23546033
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Nameethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H11F3N4O2S/c1-2-21-10(20)7-22-11-16-5-3-9(17-11)19-6-4-8(18-19)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyXZFJWBZKXGYHEY-UHFFFAOYSA-N
XLogP2.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate (CID 23546033) is ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nccc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is XZFJWBZKXGYHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c1-2-21-10(20)7-22-11-16-5-3-9(17-11)19-6-4-8(18-19)12(13,14)15/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 332.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23546033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).