4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid

C12H9BrFNO2 — CID 114603125

IUPAC4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-n2cc(Br)cc2C(=O)O)cc1F
InChIInChI=1S/C12H9BrFNO2/c1-7-2-3-9(5-10(7)14)15-6-8(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyNGSPQXCPCNBXHF-UHFFFAOYSA-N
MW298.11 g/mol
LogP3.39
Rot. Bonds2

About 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid

4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 114603125) has the molecular formula C12H9BrFNO2 and a molecular weight of 298.11 g/mol. Its IUPAC name is 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID114603125
Molecular FormulaC12H9BrFNO2
Molecular Weight298.11 g/mol
Exact Mass296.98
IUPAC Name4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-n2cc(Br)cc2C(=O)O)cc1F
InChIInChI=1S/C12H9BrFNO2/c1-7-2-3-9(5-10(7)14)15-6-8(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyNGSPQXCPCNBXHF-UHFFFAOYSA-N
XLogP3.39
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carbonitrile
CID 19759284
4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603565
4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid
CID 114605133
4-bromo-1-(2-bromo-4-fluorophenyl)pyrrole-2-carboxylic acid
CID 114603698
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid
CID 114604589
4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606034
1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 79874454
4-bromo-1-[3-(methoxymethyl)phenyl]pyrrole-2-carboxylic acid
CID 114604431
4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid
CID 114604278
4-bromo-1-(2-bromo-5-chlorophenyl)pyrrole-2-carboxylic acid
CID 114606205
4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 102806949

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid (CID 114603125) is 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid is Cc1ccc(-n2cc(Br)cc2C(=O)O)cc1F.
What is the InChIKey of 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is NGSPQXCPCNBXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2/c1-7-2-3-9(5-10(7)14)15-6-8(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 298.11 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).