1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone

C8H9F3N2O2 — CID 103214103

IUPAC1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCn1nccc1C(=O)COCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-13-6(2-3-12-13)7(14)4-15-5-8(9,10)11/h2-3H,4-5H2,1H3
InChIKeyTVXLNBDBPAOXOF-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.18
Rot. Bonds4

About 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone

1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103214103) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103214103
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCn1nccc1C(=O)COCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-13-6(2-3-12-13)7(14)4-15-5-8(9,10)11/h2-3H,4-5H2,1H3
InChIKeyTVXLNBDBPAOXOF-UHFFFAOYSA-N
XLogP1.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 103214103) is 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone is Cn1nccc1C(=O)COCC(F)(F)F.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is TVXLNBDBPAOXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-13-6(2-3-12-13)7(14)4-15-5-8(9,10)11/h2-3H,4-5H2,1H3.
What are the key properties of 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 222.17 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103214103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).