1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

C20H27N3O2 — CID 56750877

IUPAC1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@@](C)(O)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C20H27N3O2/c1-14-18(15(2)22-21-14)12-19(24)23-10-9-20(3,25)17(13-23)11-16-7-5-4-6-8-16/h4-8,17,25H,9-13H2,1-3H3,(H,21,22)/t17-,20+/m0/s1
InChIKeyGAGHYNJPFORQIC-FXAWDEMLSA-N
MW341.46 g/mol
LogP2.41
Rot. Bonds4

About 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (PubChem CID 56750877) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
PubChem CID56750877
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@@](C)(O)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C20H27N3O2/c1-14-18(15(2)22-21-14)12-19(24)23-10-9-20(3,25)17(13-23)11-16-7-5-4-6-8-16/h4-8,17,25H,9-13H2,1-3H3,(H,21,22)/t17-,20+/m0/s1
InChIKeyGAGHYNJPFORQIC-FXAWDEMLSA-N
XLogP2.41
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone with MolForge

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Related Compounds

[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56905411
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 154866413
1-benzyl-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-2-carboxamide
CID 110086608
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124990187
(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125020064
1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 164640659
[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133112076
benzyl N-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]carbamate
CID 146024159
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-methylspiro[indole-3,4'-piperidine]-1'-yl)ethanone
CID 126833497
(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160658
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]ethanone
CID 132764607
(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 133111175

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (CID 56750877) is 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1CC[C@@](C)(O)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is GAGHYNJPFORQIC-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-18(15(2)22-21-14)12-19(24)23-10-9-20(3,25)17(13-23)11-16-7-5-4-6-8-16/h4-8,17,25H,9-13H2,1-3H3,(H,21,22)/t17-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 341.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 56750877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).