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

C14H14FNO2 — CID 5311555

IUPAC1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2/c1-9-7-13(14(17)18)10(2)16(9)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyGSDMGAGFDOQHKA-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.99
Rot. Bonds3

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

1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 5311555) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID5311555
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2/c1-9-7-13(14(17)18)10(2)16(9)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyGSDMGAGFDOQHKA-UHFFFAOYSA-N
XLogP2.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 118871370
2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 122521315
1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 84616609
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723
2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylic acid
CID 7131107
2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 18268413
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833469
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7783681
2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7185034

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 5311555) is 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is GSDMGAGFDOQHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-9-7-13(14(17)18)10(2)16(9)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 5311555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).