3-bromo-1-propan-2-ylpyrazole

C6H9BrN2 — CID 66509441

IUPAC3-bromo-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(Br)n1
InChIInChI=1S/C6H9BrN2/c1-5(2)9-4-3-6(7)8-9/h3-5H,1-2H3
InChIKeyGJVGXZORKKMNQY-UHFFFAOYSA-N
MW189.06 g/mol
LogP2.23
Rot. Bonds1

About 3-bromo-1-propan-2-ylpyrazole

3-bromo-1-propan-2-ylpyrazole (PubChem CID 66509441) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 3-bromo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-bromo-1-propan-2-ylpyrazole
PubChem CID66509441
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name3-bromo-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(Br)n1
InChIInChI=1S/C6H9BrN2/c1-5(2)9-4-3-6(7)8-9/h3-5H,1-2H3
InChIKeyGJVGXZORKKMNQY-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-1-propan-2-ylpyrazole 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?
The IUPAC name of 3-bromo-1-propan-2-ylpyrazole (CID 66509441) is 3-bromo-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-bromo-1-propan-2-ylpyrazole?
The canonical SMILES for 3-bromo-1-propan-2-ylpyrazole is CC(C)n1ccc(Br)n1.
What is the InChIKey of 3-bromo-1-propan-2-ylpyrazole?
The InChIKey is GJVGXZORKKMNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c1-5(2)9-4-3-6(7)8-9/h3-5H,1-2H3.
What are the key properties of 3-bromo-1-propan-2-ylpyrazole?
3-bromo-1-propan-2-ylpyrazole has a molecular weight of 189.06 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-propan-2-ylpyrazole is sourced from PubChem (CID 66509441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).