1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C12H16F3N3O3 — CID 81208845

IUPAC1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC1COC(CO)CN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c1-8-7-21-9(6-19)4-18(8)11(20)5-17-3-2-10(16-17)12(13,14)15/h2-3,8-9,19H,4-7H2,1H3
InChIKeyFRKPUOXBZAIGMA-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.51
Rot. Bonds3

About 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 81208845) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID81208845
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC1COC(CO)CN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c1-8-7-21-9(6-19)4-18(8)11(20)5-17-3-2-10(16-17)12(13,14)15/h2-3,8-9,19H,4-7H2,1H3
InChIKeyFRKPUOXBZAIGMA-UHFFFAOYSA-N
XLogP0.51
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 81208845) is 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC1COC(CO)CN1C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is FRKPUOXBZAIGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-8-7-21-9(6-19)4-18(8)11(20)5-17-3-2-10(16-17)12(13,14)15/h2-3,8-9,19H,4-7H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 307.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 81208845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).