(4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one

C11H14F3N3O2 — CID 70899564

IUPAC(4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
SMILESCCN1C(=O)O[C@H](c2cc(C(F)(F)F)nn2C)[C@@H]1C
InChIInChI=1S/C11H14F3N3O2/c1-4-17-6(2)9(19-10(17)18)7-5-8(11(12,13)14)15-16(7)3/h5-6,9H,4H2,1-3H3/t6-,9-/m0/s1
InChIKeyXZHUSNVWCDAQRY-RCOVLWMOSA-N
MW277.25 g/mol
LogP2.34
Rot. Bonds2

About (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one

(4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one (PubChem CID 70899564) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
PubChem CID70899564
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name(4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
SMILESCCN1C(=O)O[C@H](c2cc(C(F)(F)F)nn2C)[C@@H]1C
InChIInChI=1S/C11H14F3N3O2/c1-4-17-6(2)9(19-10(17)18)7-5-8(11(12,13)14)15-16(7)3/h5-6,9H,4H2,1-3H3/t6-,9-/m0/s1
InChIKeyXZHUSNVWCDAQRY-RCOVLWMOSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-3-tert-butyl-4-methyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-oxazolidin-2-one
CID 59135085
(4R,5R)-3-tert-butyl-4-methyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-oxazolidin-2-one
CID 59135129
(4S,5S)-4-methyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-oxazolidin-2-one
CID 68075741
(4R,5R)-4-methyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-oxazolidin-2-one
CID 68075812
(5R)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
CID 68076207
(4R,5R)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
CID 70899565
(5R)-3-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
CID 70931483
3-(1,1-Difluoroethyl)-5-(methoxymethyl)-1-propan-2-ylpyrazole
CID 90162097
(4R,5R)-3,4-dimethyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-oxazolidin-2-one
CID 90179092
(4S,5S)-3,4-dimethyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-oxazolidin-2-one
CID 90179145
(4S,5S)-4-methyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 137547010
(4R,5R)-4-methyl-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 137547150

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one (CID 70899564) is (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one is CCN1C(=O)O[C@H](c2cc(C(F)(F)F)nn2C)[C@@H]1C.
What is the InChIKey of (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is XZHUSNVWCDAQRY-RCOVLWMOSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-4-17-6(2)9(19-10(17)18)7-5-8(11(12,13)14)15-16(7)3/h5-6,9H,4H2,1-3H3/t6-,9-/m0/s1.
What are the key properties of (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one?
(4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 277.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70899564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).