3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid

C7H9BrN2O2 — CID 131449574

IUPAC3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(Br)cc1C(=O)O
InChIInChI=1S/C7H9BrN2O2/c1-4(2)10-5(7(11)12)3-6(8)9-10/h3-4H,1-2H3,(H,11,12)
InChIKeyYRCCVKUWOAFYRG-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.92
Rot. Bonds2

About 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid

3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 131449574) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID131449574
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(Br)cc1C(=O)O
InChIInChI=1S/C7H9BrN2O2/c1-4(2)10-5(7(11)12)3-6(8)9-10/h3-4H,1-2H3,(H,11,12)
InChIKeyYRCCVKUWOAFYRG-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-1-propan-2-ylpyrazole-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 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid (CID 131449574) is 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc(Br)cc1C(=O)O.
What is the InChIKey of 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is YRCCVKUWOAFYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-4(2)10-5(7(11)12)3-6(8)9-10/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid?
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 233.06 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 131449574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).