2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide

C19H28IN3O3 — CID 29630

IUPAC2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide
SMILESCCOC(=O)c1c(C)nn(Cc2ccccc2)c1OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C19H28N3O3.HI/c1-6-24-19(23)17-15(2)20-21(14-16-10-8-7-9-11-16)18(17)25-13-12-22(3,4)5;/h7-11H,6,12-14H2,1-5H3;1H/q+1;/p-1
InChIKeyPAKVLLSBOBUJQO-UHFFFAOYSA-M
MW473.36 g/mol
LogP-0.49
Rot. Bonds8

About 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide

2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide (PubChem CID 29630) has the molecular formula C19H28IN3O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide
PubChem CID29630
Molecular FormulaC19H28IN3O3
Molecular Weight473.36 g/mol
Exact Mass473.12
IUPAC Name2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide
SMILESCCOC(=O)c1c(C)nn(Cc2ccccc2)c1OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C19H28N3O3.HI/c1-6-24-19(23)17-15(2)20-21(14-16-10-8-7-9-11-16)18(17)25-13-12-22(3,4)5;/h7-11H,6,12-14H2,1-5H3;1H/q+1;/p-1
InChIKeyPAKVLLSBOBUJQO-UHFFFAOYSA-M
XLogP-0.49
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium
CID 7131708
1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid
CID 174543597
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 16543511
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 42144871
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690818
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
CID 175407542
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
(1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate
CID 165067539

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide?
The IUPAC name of 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide (CID 29630) is 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide?
The canonical SMILES for 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide is CCOC(=O)c1c(C)nn(Cc2ccccc2)c1OCC[N+](C)(C)C.[I-].
What is the InChIKey of 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide?
The InChIKey is PAKVLLSBOBUJQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28N3O3.HI/c1-6-24-19(23)17-15(2)20-21(14-16-10-8-7-9-11-16)18(17)25-13-12-22(3,4)5;/h7-11H,6,12-14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide?
2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide has a molecular weight of 473.36 g/mol, XLogP of -0.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4-ethoxycarbonyl-3-methylpyrazol-5-yl)oxyethyl-trimethylazanium iodide is sourced from PubChem (CID 29630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).