[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

C16H27N3O3 — CID 70755394

IUPAC[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC[C@](C)(O)[C@H](C)C1
InChIInChI=1S/C16H27N3O3/c1-5-22-9-8-19-14(10-13(3)17-19)15(20)18-7-6-16(4,21)12(2)11-18/h10,12,21H,5-9,11H2,1-4H3/t12-,16+/m1/s1
InChIKeyJLWHHORYBBWRSW-WBMJQRKESA-N
MW309.41 g/mol
LogP1.46
Rot. Bonds5

About [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (PubChem CID 70755394) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
PubChem CID70755394
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC[C@](C)(O)[C@H](C)C1
InChIInChI=1S/C16H27N3O3/c1-5-22-9-8-19-14(10-13(3)17-19)15(20)18-7-6-16(4,21)12(2)11-18/h10,12,21H,5-9,11H2,1-4H3/t12-,16+/m1/s1
InChIKeyJLWHHORYBBWRSW-WBMJQRKESA-N
XLogP1.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (CID 70755394) is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1CC[C@](C)(O)[C@H](C)C1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The InChIKey is JLWHHORYBBWRSW-WBMJQRKESA-N. The full InChI is InChI=1S/C16H27N3O3/c1-5-22-9-8-19-14(10-13(3)17-19)15(20)18-7-6-16(4,21)12(2)11-18/h10,12,21H,5-9,11H2,1-4H3/t12-,16+/m1/s1.
What are the key properties of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone has a molecular weight of 309.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 70755394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).