2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C11H9BrN2O3 — CID 83559199

IUPAC2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(-n2[nH]c(C(=O)O)cc2=O)ccc1Br
InChIInChI=1S/C11H9BrN2O3/c1-6-4-7(2-3-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,13H,1H3,(H,16,17)
InChIKeyVLRPNZHCJZTTKK-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.93
Rot. Bonds2

About 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 83559199) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID83559199
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(-n2[nH]c(C(=O)O)cc2=O)ccc1Br
InChIInChI=1S/C11H9BrN2O3/c1-6-4-7(2-3-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,13H,1H3,(H,16,17)
InChIKeyVLRPNZHCJZTTKK-UHFFFAOYSA-N
XLogP1.93
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-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

5-Hydroxy-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 83557584
1-(3,4-dimethylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 45496344
1-(4-Bromophenyl)-5-hydroxy-1H-pyrazole-3-carboxylic acid
CID 83558505
1-(3-Bromophenyl)-5-hydroxy-1H-pyrazole-3-carboxylic acid
CID 83558507
2-(3-bromo-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 83559197
2-[4-bromo-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 168273068
2-(3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 20256962
1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17609320
2-(2-bromophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 83558506
(E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 60650311
2-(4-bromo-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 99988492
N-{(Z)-[1-(4-bromo-3-methylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}glycine
CID 135628596

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 83559199) is 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is Cc1cc(-n2[nH]c(C(=O)O)cc2=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is VLRPNZHCJZTTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-6-4-7(2-3-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,13H,1H3,(H,16,17).
What are the key properties of 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 297.11 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 83559199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).