2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid

C9H13BrN2O2 — CID 84806699

IUPAC2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cnn(C(C)C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(2)12-8(10)7(4-11-12)6(3)9(13)14/h4-6H,1-3H3,(H,13,14)
InChIKeyXNIDWVUCAJJHQS-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.41
Rot. Bonds3

About 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid

2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid (PubChem CID 84806699) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid
PubChem CID84806699
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cnn(C(C)C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(2)12-8(10)7(4-11-12)6(3)9(13)14/h4-6H,1-3H3,(H,13,14)
InChIKeyXNIDWVUCAJJHQS-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone
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1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid (CID 84806699) is 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid is CC(C(=O)O)c1cnn(C(C)C)c1Br.
What is the InChIKey of 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid?
The InChIKey is XNIDWVUCAJJHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-5(2)12-8(10)7(4-11-12)6(3)9(13)14/h4-6H,1-3H3,(H,13,14).
What are the key properties of 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid?
2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid has a molecular weight of 261.12 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-propan-2-ylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 84806699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).