1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C16H27N3O3 — CID 97153059

IUPAC1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCOCCC[C@]1(CO)CCCN(C(=O)Cn2cc(C)cn2)C1
InChIInChI=1S/C16H27N3O3/c1-14-9-17-19(10-14)11-15(21)18-7-3-5-16(12-18,13-20)6-4-8-22-2/h9-10,20H,3-8,11-13H2,1-2H3/t16-/m1/s1
InChIKeyVBWMGLXCFOCHPC-MRXNPFEDSA-N
MW309.41 g/mol
LogP1.22
Rot. Bonds7

About 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 97153059) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID97153059
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCOCCC[C@]1(CO)CCCN(C(=O)Cn2cc(C)cn2)C1
InChIInChI=1S/C16H27N3O3/c1-14-9-17-19(10-14)11-15(21)18-7-3-5-16(12-18,13-20)6-4-8-22-2/h9-10,20H,3-8,11-13H2,1-2H3/t16-/m1/s1
InChIKeyVBWMGLXCFOCHPC-MRXNPFEDSA-N
XLogP1.22
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 97147113
[2-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]urea
CID 97136708
[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 72932601
(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
CID 97132051
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 72854038
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989837
(5-chlorofuran-2-yl)-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97150459
[(3R)-3-(3-methoxypropyl)-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol
CID 97150707
1-[2-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 70725098
[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 72873894
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97149583
1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97117000

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 97153059) is 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is COCCC[C@]1(CO)CCCN(C(=O)Cn2cc(C)cn2)C1.
What is the InChIKey of 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is VBWMGLXCFOCHPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-14-9-17-19(10-14)11-15(21)18-7-3-5-16(12-18,13-20)6-4-8-22-2/h9-10,20H,3-8,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 309.41 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 97153059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).