4-bromo-1,3-dimethylpyrazole-5-carboxylic acid

C6H7BrN2O2 — CID 2779833

IUPAC4-bromo-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1Br
InChIInChI=1S/C6H7BrN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)
InChIKeyZUEAEVZRYGUFPS-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.19
Rot. Bonds1

About 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid

4-bromo-1,3-dimethylpyrazole-5-carboxylic acid (PubChem CID 2779833) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1,3-dimethylpyrazole-5-carboxylic acid
PubChem CID2779833
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name4-bromo-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1Br
InChIInChI=1S/C6H7BrN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)
InChIKeyZUEAEVZRYGUFPS-UHFFFAOYSA-N
XLogP1.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1,3-dimethylpyrazole-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid (CID 2779833) is 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid is Cc1nn(C)c(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid?
The InChIKey is ZUEAEVZRYGUFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11).
What are the key properties of 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid?
4-bromo-1,3-dimethylpyrazole-5-carboxylic acid has a molecular weight of 219.04 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 2779833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).