2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid

C11H8BrFN2O2 — CID 107540586

IUPAC2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid
SMILESCc1cnn(-c2ccc(C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C11H8BrFN2O2/c1-6-4-14-15(5-6)8-3-2-7(11(16)17)9(12)10(8)13/h2-5H,1H3,(H,16,17)
InChIKeyZVNFVJUIWRPAMM-UHFFFAOYSA-N
MW299.10 g/mol
LogP2.78
Rot. Bonds2

About 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid

2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid (PubChem CID 107540586) has the molecular formula C11H8BrFN2O2 and a molecular weight of 299.10 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid
PubChem CID107540586
Molecular FormulaC11H8BrFN2O2
Molecular Weight299.10 g/mol
Exact Mass297.98
IUPAC Name2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid
SMILESCc1cnn(-c2ccc(C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C11H8BrFN2O2/c1-6-4-14-15(5-6)8-3-2-7(11(16)17)9(12)10(8)13/h2-5H,1H3,(H,16,17)
InChIKeyZVNFVJUIWRPAMM-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic 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

[2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]methanamine
CID 107532554
2-bromo-5-(4-methylpyrazol-1-yl)pyridine-4-carboxylic acid
CID 170730871
2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540093
2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106316901
1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 107539648
5-(4-methylpyrazol-1-yl)-2-nitropyridine-4-carboxylic acid
CID 114194117
ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
CID 107534209
2-bromo-3,4-difluorobenzoic acid
CID 22621204
4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148
2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
CID 107540517
5-bromo-2-(4-methylpyrazol-1-yl)benzaldehyde
CID 84711366
4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid
CID 84699686

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid (CID 107540586) is 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid is Cc1cnn(-c2ccc(C(=O)O)c(Br)c2F)c1.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid?
The InChIKey is ZVNFVJUIWRPAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2/c1-6-4-14-15(5-6)8-3-2-7(11(16)17)9(12)10(8)13/h2-5H,1H3,(H,16,17).
What are the key properties of 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid?
2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid has a molecular weight of 299.10 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 107540586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).