[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone

C16H27N3O4 — CID 70726104

IUPAC[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC[C@](O)(CC)[C@H](O)C1
InChIInChI=1S/C16H27N3O4/c1-4-16(22)6-7-18(11-14(16)20)15(21)13-10-12(3)17-19(13)8-9-23-5-2/h10,14,20,22H,4-9,11H2,1-3H3/t14-,16-/m1/s1
InChIKeyQRNQOAPMJQGADH-GDBMZVCRSA-N
MW325.41 g/mol
LogP0.58
Rot. Bonds6

About [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone

[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone (PubChem CID 70726104) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone
PubChem CID70726104
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC[C@](O)(CC)[C@H](O)C1
InChIInChI=1S/C16H27N3O4/c1-4-16(22)6-7-18(11-14(16)20)15(21)13-10-12(3)17-19(13)8-9-23-5-2/h10,14,20,22H,4-9,11H2,1-3H3/t14-,16-/m1/s1
InChIKeyQRNQOAPMJQGADH-GDBMZVCRSA-N
XLogP0.58
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone?
The IUPAC name of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone (CID 70726104) is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone?
The canonical SMILES for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1CC[C@](O)(CC)[C@H](O)C1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone?
The InChIKey is QRNQOAPMJQGADH-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-4-16(22)6-7-18(11-14(16)20)15(21)13-10-12(3)17-19(13)8-9-23-5-2/h10,14,20,22H,4-9,11H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone?
[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone has a molecular weight of 325.41 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 70726104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).