trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide

C15H22IN3O — CID 21683

IUPACtrimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide
SMILESCc1cc(OCC[N+](C)(C)C)n(-c2ccccc2)n1.[I-]
InChIInChI=1S/C15H22N3O.HI/c1-13-12-15(19-11-10-18(2,3)4)17(16-13)14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3;1H/q+1;/p-1
InChIKeyVGZNKGCKNHIKBW-UHFFFAOYSA-M
MW387.27 g/mol
LogP-0.73
Rot. Bonds5

About trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide

trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide (PubChem CID 21683) has the molecular formula C15H22IN3O and a molecular weight of 387.27 g/mol. Its IUPAC name is trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide
PubChem CID21683
Molecular FormulaC15H22IN3O
Molecular Weight387.27 g/mol
Exact Mass387.08
IUPAC Nametrimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide
SMILESCc1cc(OCC[N+](C)(C)C)n(-c2ccccc2)n1.[I-]
InChIInChI=1S/C15H22N3O.HI/c1-13-12-15(19-11-10-18(2,3)4)17(16-13)14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3;1H/q+1;/p-1
InChIKeyVGZNKGCKNHIKBW-UHFFFAOYSA-M
XLogP-0.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 5-0.73
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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CID 6888
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CID 11508643
1-(3,4-Dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)pyrazole
CID 11522946
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4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine
CID 11632093
N,N-Diethyl-2-[[5-methyl-1-(2-naphthalenyl)-1H-pyrazol-3-yl]oxy]ethanamine
CID 11659822
4-[2-[1-(2,4-Dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]morpholine
CID 71449813
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CID 71451630
4-[2-[1-(3-Chlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]morpholine
CID 71460635
4-[3-[1-(3,4-Dichlorophenyl)-5-methylpyrazol-3-yl]oxypropyl]morpholine
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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide?
The IUPAC name of trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide (CID 21683) is trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide is Cc1cc(OCC[N+](C)(C)C)n(-c2ccccc2)n1.[I-].
What is the InChIKey of trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide?
The InChIKey is VGZNKGCKNHIKBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N3O.HI/c1-13-12-15(19-11-10-18(2,3)4)17(16-13)14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide?
trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide has a molecular weight of 387.27 g/mol, XLogP of -0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium iodide is sourced from PubChem (CID 21683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).