[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

C14H20F3N3O3 — CID 171506292

IUPAC[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCOCCn1ncc(C)c1C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H20F3N3O3/c1-10-9-18-20(7-8-22-2)12(10)11-3-5-19(6-4-11)23-13(21)14(15,16)17/h9,11H,3-8H2,1-2H3
InChIKeyKMULEZICULVZBF-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.04
Rot. Bonds5

About [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 171506292) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID171506292
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Name[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCOCCn1ncc(C)c1C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H20F3N3O3/c1-10-9-18-20(7-8-22-2)12(10)11-3-5-19(6-4-11)23-13(21)14(15,16)17/h9,11H,3-8H2,1-2H3
InChIKeyKMULEZICULVZBF-UHFFFAOYSA-N
XLogP2.04
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 171506292) is [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is COCCn1ncc(C)c1C1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KMULEZICULVZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3/c1-10-9-18-20(7-8-22-2)12(10)11-3-5-19(6-4-11)23-13(21)14(15,16)17/h9,11H,3-8H2,1-2H3.
What are the key properties of [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 335.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 171506292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).