1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C13H12FNO2 — CID 5008278

IUPAC1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C13H12FNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
InChIKeyUHSNGSYVRLIXCX-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.93
Rot. Bonds2

About 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 5008278) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID5008278
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C13H12FNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
InChIKeyUHSNGSYVRLIXCX-UHFFFAOYSA-N
XLogP2.93
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 5008278) is 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is UHSNGSYVRLIXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17).
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 233.24 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 5008278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).