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

C11H14F3N3O2 — CID 94095763

IUPAC1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC[C@H]1COCCN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-8-7-19-5-4-17(8)10(18)6-16-3-2-9(15-16)11(12,13)14/h2-3,8H,4-7H2,1H3/t8-/m0/s1
InChIKeyIHWVDPUKPLKKMT-QMMMGPOBSA-N
MW277.25 g/mol
LogP1.15
Rot. Bonds2

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

1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 94095763) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID94095763
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC[C@H]1COCCN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-8-7-19-5-4-17(8)10(18)6-16-3-2-9(15-16)11(12,13)14/h2-3,8H,4-7H2,1H3/t8-/m0/s1
InChIKeyIHWVDPUKPLKKMT-QMMMGPOBSA-N
XLogP1.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 94095763) is 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is C[C@H]1COCCN1C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is IHWVDPUKPLKKMT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-8-7-19-5-4-17(8)10(18)6-16-3-2-9(15-16)11(12,13)14/h2-3,8H,4-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 277.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 94095763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).