1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea

C12H12FN3O2 — CID 75420852

IUPAC1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea
SMILESCONC(=O)Nc1cc(-n2cccc2)ccc1F
InChIInChI=1S/C12H12FN3O2/c1-18-15-12(17)14-11-8-9(4-5-10(11)13)16-6-2-3-7-16/h2-8H,1H3,(H2,14,15,17)
InChIKeyUPMPKAKFHFWBDG-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.30
Rot. Bonds3

About 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea

1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea (PubChem CID 75420852) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea.

Molecular Properties

Compound Name1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea
PubChem CID75420852
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea
SMILESCONC(=O)Nc1cc(-n2cccc2)ccc1F
InChIInChI=1S/C12H12FN3O2/c1-18-15-12(17)14-11-8-9(4-5-10(11)13)16-6-2-3-7-16/h2-8H,1H3,(H2,14,15,17)
InChIKeyUPMPKAKFHFWBDG-UHFFFAOYSA-N
XLogP2.30
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-5-pyrrol-1-ylphenyl)-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 110010393
1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 111422811
methyl (3S)-3-fluoro-1-[(2-fluoro-5-pyrrol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylate
CID 96999077
N-(2-fluoro-5-pyrrol-1-ylphenyl)-5-methylpyridine-3-carboxamide
CID 100626605
(2R)-N-(2-fluoro-5-pyrrol-1-ylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95290074
N-(2-fluoro-5-pyrrol-1-ylphenyl)-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 56556711
N-(2-fluoro-5-pyrrol-1-ylphenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111537754
2-amino-N-(2-fluoro-5-pyrrol-1-ylphenyl)-5-nitropyridine-3-carboxamide
CID 86791147
1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
CID 71909222
(2S)-N-(2-fluoro-5-pyrrol-1-ylphenyl)-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 96514873
2-fluoro-5-pyrrol-1-ylaniline
CID 47003085
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)-3-(2-methoxyphenyl)propanamide
CID 110361842

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea?
The IUPAC name of 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea (CID 75420852) is 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea.
What is the SMILES notation for 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea?
The canonical SMILES for 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea is CONC(=O)Nc1cc(-n2cccc2)ccc1F.
What is the InChIKey of 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea?
The InChIKey is UPMPKAKFHFWBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-18-15-12(17)14-11-8-9(4-5-10(11)13)16-6-2-3-7-16/h2-8H,1H3,(H2,14,15,17).
What are the key properties of 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea?
1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea has a molecular weight of 249.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-pyrrol-1-ylphenyl)-3-methoxyurea is sourced from PubChem (CID 75420852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).