3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one

C12H17F2N3O2 — CID 129188859

IUPAC3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one
SMILESCn1cc([C@@H]2CCON2C(=O)C(C)(C)C(F)F)cn1
InChIInChI=1S/C12H17F2N3O2/c1-12(2,10(13)14)11(18)17-9(4-5-19-17)8-6-15-16(3)7-8/h6-7,9-10H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyYCCJYVBVJMUJFM-VIFPVBQESA-N
MW273.28 g/mol
LogP1.92
Rot. Bonds3

About 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one

3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one (PubChem CID 129188859) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one
PubChem CID129188859
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one
SMILESCn1cc([C@@H]2CCON2C(=O)C(C)(C)C(F)F)cn1
InChIInChI=1S/C12H17F2N3O2/c1-12(2,10(13)14)11(18)17-9(4-5-19-17)8-6-15-16(3)7-8/h6-7,9-10H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyYCCJYVBVJMUJFM-VIFPVBQESA-N
XLogP1.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile
CID 129188707
2,2-dimethyl-1-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]propan-1-one
CID 92551768
2,2-dimethyl-1-[(3S)-3-(6-methylpyrazin-2-yl)-1,2-oxazolidin-2-yl]propan-1-one
CID 129188723
[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 100843589
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 95569339
tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate
CID 162376374
2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 56801201
1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
CID 129188737
4-cyclopentyl-1-methylpyrazole;propane-2,2-diol
CID 167462179
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 92566960
N-(2-methylpropyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 95346557
3,3-dicyclopropyl-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95348351

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one (CID 129188859) is 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one is Cn1cc([C@@H]2CCON2C(=O)C(C)(C)C(F)F)cn1.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one?
The InChIKey is YCCJYVBVJMUJFM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-12(2,10(13)14)11(18)17-9(4-5-19-17)8-6-15-16(3)7-8/h6-7,9-10H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one?
3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one has a molecular weight of 273.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one is sourced from PubChem (CID 129188859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).