dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate

C18H22N4O8 — CID 134909935

IUPACdimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1[nH]c(Cn2nnc(C(=O)OC)c2C(=O)OC)c(C(=O)OCC)c1C
InChIInChI=1S/C18H22N4O8/c1-6-29-15(23)11-9(3)12(17(25)30-7-2)19-10(11)8-22-14(18(26)28-5)13(20-21-22)16(24)27-4/h19H,6-8H2,1-5H3
InChIKeyQJSKDUVJRZRVLO-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.89
Rot. Bonds8

About dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate

dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate (PubChem CID 134909935) has the molecular formula C18H22N4O8 and a molecular weight of 422.39 g/mol. Its IUPAC name is dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate
PubChem CID134909935
Molecular FormulaC18H22N4O8
Molecular Weight422.39 g/mol
Exact Mass422.14
IUPAC Namedimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1[nH]c(Cn2nnc(C(=O)OC)c2C(=O)OC)c(C(=O)OCC)c1C
InChIInChI=1S/C18H22N4O8/c1-6-29-15(23)11-9(3)12(17(25)30-7-2)19-10(11)8-22-14(18(26)28-5)13(20-21-22)16(24)27-4/h19H,6-8H2,1-5H3
InChIKeyQJSKDUVJRZRVLO-UHFFFAOYSA-N
XLogP0.89
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2123496
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913
diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 31688979
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927871
diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 142819199
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3934324
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 45053183

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate (CID 134909935) is dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate is CCOC(=O)c1[nH]c(Cn2nnc(C(=O)OC)c2C(=O)OC)c(C(=O)OCC)c1C.
What is the InChIKey of dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate?
The InChIKey is QJSKDUVJRZRVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8/c1-6-29-15(23)11-9(3)12(17(25)30-7-2)19-10(11)8-22-14(18(26)28-5)13(20-21-22)16(24)27-4/h19H,6-8H2,1-5H3.
What are the key properties of dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate?
dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate has a molecular weight of 422.39 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 134909935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).