1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C20H19N3O4 — CID 3251156

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)COc3cccnc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C20H19N3O4/c1-13-6-8-16(9-7-13)22-14(2)11-17(15(22)3)18(24)12-27-19-5-4-10-21-20(19)23(25)26/h4-11H,12H2,1-3H3
InChIKeyCCHYDEOHCJSSKW-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.97
Rot. Bonds6

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 3251156) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID3251156
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)COc3cccnc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C20H19N3O4/c1-13-6-8-16(9-7-13)22-14(2)11-17(15(22)3)18(24)12-27-19-5-4-10-21-20(19)23(25)26/h4-11H,12H2,1-3H3
InChIKeyCCHYDEOHCJSSKW-UHFFFAOYSA-N
XLogP3.97
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500635
2-[(6-Methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3311773
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3421797
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 3599481
1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 3999418
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
1-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 4241541
1-(2,5-Dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4354817
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-(2-nitropyridin-3-yl)oxyethanone
CID 4370338
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4546489
1-[1-(4-Methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4641095
1-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-(6-methyl-2-nitropyridin-3-yl)oxyethanone
CID 4817380

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 3251156) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is Cc1ccc(-n2c(C)cc(C(=O)COc3cccnc3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is CCHYDEOHCJSSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-6-8-16(9-7-13)22-14(2)11-17(15(22)3)18(24)12-27-19-5-4-10-21-20(19)23(25)26/h4-11H,12H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 365.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 3251156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).