2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide

C16H24IN3O — CID 23835

IUPAC2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide
SMILESCc1cc(OCC[N+](C)(C)C)n(Cc2ccccc2)n1.[I-]
InChIInChI=1S/C16H24N3O.HI/c1-14-12-16(20-11-10-19(2,3)4)18(17-14)13-15-8-6-5-7-9-15;/h5-9,12H,10-11,13H2,1-4H3;1H/q+1;/p-1
InChIKeyPTPNFFINPSVXLH-UHFFFAOYSA-M
MW401.29 g/mol
LogP-0.67
Rot. Bonds6

About 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide

2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide (PubChem CID 23835) has the molecular formula C16H24IN3O and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide
PubChem CID23835
Molecular FormulaC16H24IN3O
Molecular Weight401.29 g/mol
Exact Mass401.10
IUPAC Name2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide
SMILESCc1cc(OCC[N+](C)(C)C)n(Cc2ccccc2)n1.[I-]
InChIInChI=1S/C16H24N3O.HI/c1-14-12-16(20-11-10-19(2,3)4)18(17-14)13-15-8-6-5-7-9-15;/h5-9,12H,10-11,13H2,1-4H3;1H/q+1;/p-1
InChIKeyPTPNFFINPSVXLH-UHFFFAOYSA-M
XLogP-0.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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1-[2-[[5-Methyl-1-(2-naphthalenyl)-1h-pyrazol-3-yl]oxy]ethyl]piperidine
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3-(2-(Pyrrolidin-1-yl)ethoxy)-5-methyl-1-(naphthalen-2-yl)-1h-pyrazole
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US11576897, Example 20
CID 56600157
US10183913, Example 33
CID 56600546
US10183913, Example 144
CID 56600955

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide?
The IUPAC name of 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide (CID 23835) is 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide?
The canonical SMILES for 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide is Cc1cc(OCC[N+](C)(C)C)n(Cc2ccccc2)n1.[I-].
What is the InChIKey of 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide?
The InChIKey is PTPNFFINPSVXLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24N3O.HI/c1-14-12-16(20-11-10-19(2,3)4)18(17-14)13-15-8-6-5-7-9-15;/h5-9,12H,10-11,13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide?
2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide has a molecular weight of 401.29 g/mol, XLogP of -0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium iodide is sourced from PubChem (CID 23835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).