1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C14H23N3O3 — CID 70739368

IUPAC1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCC[C@@]1(O)CCN(C(=O)CCc2cnn(C)c2)C[C@H]1O
InChIInChI=1S/C14H23N3O3/c1-3-14(20)6-7-17(10-12(14)18)13(19)5-4-11-8-15-16(2)9-11/h8-9,12,18,20H,3-7,10H2,1-2H3/t12-,14-/m1/s1
InChIKeyHIBXCAUGOVWZMZ-TZMCWYRMSA-N
MW281.36 g/mol
LogP0.09
Rot. Bonds4

About 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 70739368) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID70739368
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCC[C@@]1(O)CCN(C(=O)CCc2cnn(C)c2)C[C@H]1O
InChIInChI=1S/C14H23N3O3/c1-3-14(20)6-7-17(10-12(14)18)13(19)5-4-11-8-15-16(2)9-11/h8-9,12,18,20H,3-7,10H2,1-2H3/t12-,14-/m1/s1
InChIKeyHIBXCAUGOVWZMZ-TZMCWYRMSA-N
XLogP0.09
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one with MolForge

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Related Compounds

(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-ol
CID 70725058
(3R*,4R*)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72845002
3-(1-Methylpyrazol-4-yl)-1-(4-prop-2-enoxypiperidin-1-yl)propan-1-one
CID 71931430
(3S*,4R*)-4-methyl-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-3,4-diol
CID 72852870
(3R*,4R*)-3,4-dimethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinol
CID 72856915
(1R*,3S*)-3-ethoxy-7-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72875131
(1R*,3S*)-7-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72920058
1H-Pyrazole-4-propanamide, N-[2-(2,2-dimethyl-4-morpholinyl)ethyl]-I+/--hydroxy-N,1-dimethyl-
CID 172640785
1-[4-(1-ethyl-1H-pyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
CID 126808920
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 51698953
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 51698954
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 51698955

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 70739368) is 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is CC[C@@]1(O)CCN(C(=O)CCc2cnn(C)c2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is HIBXCAUGOVWZMZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-14(20)6-7-17(10-12(14)18)13(19)5-4-11-8-15-16(2)9-11/h8-9,12,18,20H,3-7,10H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 281.36 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70739368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).