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

C16H27N3O3 — CID 72846213

IUPAC[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC(C)(C)[C@@](C)(O)C1
InChIInChI=1S/C16H27N3O3/c1-6-22-8-7-19-13(9-12(2)17-19)14(20)18-10-15(3,4)16(5,21)11-18/h9,21H,6-8,10-11H2,1-5H3/t16-/m0/s1
InChIKeyLOZYIFCCDOLKME-INIZCTEOSA-N
MW309.41 g/mol
LogP1.46
Rot. Bonds5

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

[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone (PubChem CID 72846213) 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)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
PubChem CID72846213
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC(C)(C)[C@@](C)(O)C1
InChIInChI=1S/C16H27N3O3/c1-6-22-8-7-19-13(9-12(2)17-19)14(20)18-10-15(3,4)16(5,21)11-18/h9,21H,6-8,10-11H2,1-5H3/t16-/m0/s1
InChIKeyLOZYIFCCDOLKME-INIZCTEOSA-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'}

Analyze [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone 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 [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone (CID 72846213) is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1CC(C)(C)[C@@](C)(O)C1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The InChIKey is LOZYIFCCDOLKME-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-6-22-8-7-19-13(9-12(2)17-19)14(20)18-10-15(3,4)16(5,21)11-18/h9,21H,6-8,10-11H2,1-5H3/t16-/m0/s1.
What are the key properties of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-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)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72846213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).