[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

C12H17F2N3O3 — CID 165425540

IUPAC[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@H](CO)[C@H](O)C2)nn1C(F)F
InChIInChI=1S/C12H17F2N3O3/c1-7-4-9(15-17(7)12(13)14)11(20)16-3-2-8(6-18)10(19)5-16/h4,8,10,12,18-19H,2-3,5-6H2,1H3/t8-,10-/m1/s1
InChIKeyZFBLFBLKLGLABK-PSASIEDQSA-N
MW289.28 g/mol
LogP0.40
Rot. Bonds3

About [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 165425540) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID165425540
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@H](CO)[C@H](O)C2)nn1C(F)F
InChIInChI=1S/C12H17F2N3O3/c1-7-4-9(15-17(7)12(13)14)11(20)16-3-2-8(6-18)10(19)5-16/h4,8,10,12,18-19H,2-3,5-6H2,1H3/t8-,10-/m1/s1
InChIKeyZFBLFBLKLGLABK-PSASIEDQSA-N
XLogP0.40
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate
CID 51388847
(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56883004
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 155492853
(5-chloro-2-pyridinyl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133132576
(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56894129
[2-(aminomethyl)-1,3-oxazol-4-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134708851
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2,5,7-trimethylquinolin-4-yl)methanone
CID 56896209
(3-chloropyrrolidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 130485656
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 155507320
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 56885604
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 165425540) is [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CC[C@H](CO)[C@H](O)C2)nn1C(F)F.
What is the InChIKey of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is ZFBLFBLKLGLABK-PSASIEDQSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-7-4-9(15-17(7)12(13)14)11(20)16-3-2-8(6-18)10(19)5-16/h4,8,10,12,18-19H,2-3,5-6H2,1H3/t8-,10-/m1/s1.
What are the key properties of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 289.28 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 165425540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).