(5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one

C13H15F2N5O2 — CID 164629882

IUPAC(5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one
SMILESCc1nn(CC(F)F)cc1-c1nc([C@H]2CCC(=O)NC2)no1
InChIInChI=1S/C13H15F2N5O2/c1-7-9(5-20(18-7)6-10(14)15)13-17-12(19-22-13)8-2-3-11(21)16-4-8/h5,8,10H,2-4,6H2,1H3,(H,16,21)/t8-/m0/s1
InChIKeyCKWLEPVVKWMBSF-QMMMGPOBSA-N
MW311.29 g/mol
LogP1.50
Rot. Bonds4

About (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one

(5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one (PubChem CID 164629882) has the molecular formula C13H15F2N5O2 and a molecular weight of 311.29 g/mol. Its IUPAC name is (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one
PubChem CID164629882
Molecular FormulaC13H15F2N5O2
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Name(5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one
SMILESCc1nn(CC(F)F)cc1-c1nc([C@H]2CCC(=O)NC2)no1
InChIInChI=1S/C13H15F2N5O2/c1-7-9(5-20(18-7)6-10(14)15)13-17-12(19-22-13)8-2-3-11(21)16-4-8/h5,8,10H,2-4,6H2,1H3,(H,16,21)/t8-/m0/s1
InChIKeyCKWLEPVVKWMBSF-QMMMGPOBSA-N
XLogP1.50
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1,3-Dimethylpyrazol-4-yl)-[3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 72136060
5-[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 75391272
3-[(2S)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 97345758
N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 124217652
(4-{2-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]ethyl}piperidin-1-yl)(1,3-dimethyl-1H-pyrazol-4-yl)methanone
CID 132340518
3-Methyl-5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,2,4-oxadiazole
CID 137956006
1,5-dimethyl-N-[[(3R)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]methyl]pyrazole-4-carboxamide
CID 164633962
(1-ethyl-5-methyl-1H-pyrazol-4-yl)[3-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 164638839
N-[(1S)-3-amino-3-oxo-1-[3-[(2R)-piperidin-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 134354918
5-[1-Cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 141290031
acetamide;1-methyl-N-(1,2,4-oxadiazol-5-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;piperidine
CID 142305383
5-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 155681871

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one?
The IUPAC name of (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one (CID 164629882) is (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one.
What is the SMILES notation for (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one?
The canonical SMILES for (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one is Cc1nn(CC(F)F)cc1-c1nc([C@H]2CCC(=O)NC2)no1.
What is the InChIKey of (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one?
The InChIKey is CKWLEPVVKWMBSF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F2N5O2/c1-7-9(5-20(18-7)6-10(14)15)13-17-12(19-22-13)8-2-3-11(21)16-4-8/h5,8,10H,2-4,6H2,1H3,(H,16,21)/t8-/m0/s1.
What are the key properties of (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one?
(5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one has a molecular weight of 311.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one is sourced from PubChem (CID 164629882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).