ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate

C13H15I2N4O4+ — CID 140879642

IUPACethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate
SMILESCCOC(=O)c1c[n+](COC(=O)c2cn(C)nc2I)n(C)c1I
InChIInChI=1S/C13H15I2N4O4/c1-4-22-13(21)9-6-19(18(3)11(9)15)7-23-12(20)8-5-17(2)16-10(8)14/h5-6H,4,7H2,1-3H3/q+1
InChIKeyIMINFDKOZAXSDD-UHFFFAOYSA-N
MW545.10 g/mol
LogP1.25
Rot. Bonds5

About ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate

ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate (PubChem CID 140879642) has the molecular formula C13H15I2N4O4+ and a molecular weight of 545.10 g/mol. Its IUPAC name is ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate
PubChem CID140879642
Molecular FormulaC13H15I2N4O4+
Molecular Weight545.10 g/mol
Exact Mass544.92
IUPAC Nameethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate
SMILESCCOC(=O)c1c[n+](COC(=O)c2cn(C)nc2I)n(C)c1I
InChIInChI=1S/C13H15I2N4O4/c1-4-22-13(21)9-6-19(18(3)11(9)15)7-23-12(20)8-5-17(2)16-10(8)14/h5-6H,4,7H2,1-3H3/q+1
InChIKeyIMINFDKOZAXSDD-UHFFFAOYSA-N
XLogP1.25
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
CID 153484158
(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium
CID 145168844
ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025
ethene-1,1-diamine;ethyl 3-amino-1-methylpyrazole-4-carboxylate
CID 123601486
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate
CID 122155131
ethyl 3-cyclohexyl-1-methylpyrazole-4-carboxylate
CID 146167576
ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate
CID 164719264
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-chloro-2-methylpyrazolo[4,3-b]pyridine-7-carboxylate
CID 169206457
ethyl 3-iodopyridazine-4-carboxylate
CID 15882193
ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934970

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate?
The IUPAC name of ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate (CID 140879642) is ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate.
What is the SMILES notation for ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate?
The canonical SMILES for ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate is CCOC(=O)c1c[n+](COC(=O)c2cn(C)nc2I)n(C)c1I.
What is the InChIKey of ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate?
The InChIKey is IMINFDKOZAXSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I2N4O4/c1-4-22-13(21)9-6-19(18(3)11(9)15)7-23-12(20)8-5-17(2)16-10(8)14/h5-6H,4,7H2,1-3H3/q+1.
What are the key properties of ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate?
ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate has a molecular weight of 545.10 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate is sourced from PubChem (CID 140879642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).