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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).