3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid

C7H9BrN2O2 — CID 84726762

IUPAC3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid
SMILESCn1nc(CCC(=O)O)cc1Br
InChIInChI=1S/C7H9BrN2O2/c1-10-6(8)4-5(9-10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyYHKCSGBYZXGCDQ-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.20
Rot. Bonds3

About 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid

3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid (PubChem CID 84726762) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid
PubChem CID84726762
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid
SMILESCn1nc(CCC(=O)O)cc1Br
InChIInChI=1S/C7H9BrN2O2/c1-10-6(8)4-5(9-10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyYHKCSGBYZXGCDQ-UHFFFAOYSA-N
XLogP1.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]piperazine
CID 83904098
3-(5-bromo-2-methylindazol-3-yl)propanoic acid
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2-(5-bromo-1-propylpyrazol-3-yl)acetic acid
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3-(1-methyltriazol-4-yl)propanoic acid
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3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)propanoic acid
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3-(6-methylpyrazolo[1,5-a]pyridin-2-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid (CID 84726762) is 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid is Cn1nc(CCC(=O)O)cc1Br.
What is the InChIKey of 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is YHKCSGBYZXGCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-10-6(8)4-5(9-10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid?
3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 233.06 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 84726762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).