[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

C24H25N3O7 — CID 41489883

IUPAC[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c1C
InChIInChI=1S/C24H25N3O7/c1-4-32-24(31)22-15(2)21(16(3)25-22)19(28)14-34-23(30)18-10-11-20(29)27(26-18)12-13-33-17-8-6-5-7-9-17/h5-11,25H,4,12-14H2,1-3H3
InChIKeyXPTRHBKIQULUAT-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.48
Rot. Bonds10

About [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (PubChem CID 41489883) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
PubChem CID41489883
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c1C
InChIInChI=1S/C24H25N3O7/c1-4-32-24(31)22-15(2)21(16(3)25-22)19(28)14-34-23(30)18-10-11-20(29)27(26-18)12-13-33-17-8-6-5-7-9-17/h5-11,25H,4,12-14H2,1-3H3
InChIKeyXPTRHBKIQULUAT-UHFFFAOYSA-N
XLogP2.48
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 46628831
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 42144871
2-pyrazol-1-ylethyl 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 47069511
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46628786
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CID 55734560
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 55430048
ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 31658940
ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
CID 16596078
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The IUPAC name of [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (CID 41489883) is [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.
What is the SMILES notation for [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The canonical SMILES for [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c1C.
What is the InChIKey of [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The InChIKey is XPTRHBKIQULUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-4-32-24(31)22-15(2)21(16(3)25-22)19(28)14-34-23(30)18-10-11-20(29)27(26-18)12-13-33-17-8-6-5-7-9-17/h5-11,25H,4,12-14H2,1-3H3.
What are the key properties of [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 41489883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).