1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C19H16FN3O4 — CID 4241541

IUPAC1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1F
InChIInChI=1S/C19H16FN3O4/c1-12-10-14(13(2)22(12)16-7-4-3-6-15(16)20)17(24)11-27-18-8-5-9-21-19(18)23(25)26/h3-10H,11H2,1-2H3
InChIKeyAQZCIBHYJJRIRN-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.80
Rot. Bonds6

About 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 4241541) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID4241541
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1F
InChIInChI=1S/C19H16FN3O4/c1-12-10-14(13(2)22(12)16-7-4-3-6-15(16)20)17(24)11-27-18-8-5-9-21-19(18)23(25)26/h3-10H,11H2,1-2H3
InChIKeyAQZCIBHYJJRIRN-UHFFFAOYSA-N
XLogP3.80
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.80
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
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3251156
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-(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-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 4241541) is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1F.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is AQZCIBHYJJRIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-12-10-14(13(2)22(12)16-7-4-3-6-15(16)20)17(24)11-27-18-8-5-9-21-19(18)23(25)26/h3-10H,11H2,1-2H3.
What are the key properties of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 369.35 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 4241541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).