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

C13H18F3N3O2 — CID 59135085

IUPAC(4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)nn2C)OC(=O)N1C(C)(C)C
InChIInChI=1S/C13H18F3N3O2/c1-7-10(21-11(20)19(7)12(2,3)4)8-6-9(13(14,15)16)17-18(8)5/h6-7,10H,1-5H3/t7-,10-/m0/s1
InChIKeySKCMVZUOBKRPQI-XVKPBYJWSA-N
MW305.30 g/mol
LogP3.12
Rot. Bonds1

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

(4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one (PubChem CID 59135085) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is (4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
PubChem CID59135085
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name(4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)nn2C)OC(=O)N1C(C)(C)C
InChIInChI=1S/C13H18F3N3O2/c1-7-10(21-11(20)19(7)12(2,3)4)8-6-9(13(14,15)16)17-18(8)5/h6-7,10H,1-5H3/t7-,10-/m0/s1
InChIKeySKCMVZUOBKRPQI-XVKPBYJWSA-N
XLogP3.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4S,5S)-3-ethyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one
CID 70899564
(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-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one (CID 59135085) is (4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)nn2C)OC(=O)N1C(C)(C)C.
What is the InChIKey of (4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is SKCMVZUOBKRPQI-XVKPBYJWSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-7-10(21-11(20)19(7)12(2,3)4)8-6-9(13(14,15)16)17-18(8)5/h6-7,10H,1-5H3/t7-,10-/m0/s1.
What are the key properties of (4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one?
(4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 305.30 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-tert-butyl-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).