3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid

C8H11BrN2O2 — CID 84803278

IUPAC3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)c1cnn(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-5(3-7(12)13)6-4-10-11(2)8(6)9/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyHYSRYUFFTCKSDU-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.76
Rot. Bonds3

About 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid

3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid (PubChem CID 84803278) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid
PubChem CID84803278
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)c1cnn(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-5(3-7(12)13)6-4-10-11(2)8(6)9/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyHYSRYUFFTCKSDU-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-1-methylpyrazol-4-yl)propan-1-amine
CID 84785906
5-bromo-1-methyl-4-propan-2-ylpyrazole
CID 84671203
4-amino-4-(5-bromo-1-methylpyrazol-4-yl)butanoic acid
CID 84806943
2-amino-2-(5-bromo-1-methylpyrazol-4-yl)acetic acid
CID 84796689
(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79583983
4-amino-3-(1,5-dimethylpyrazol-4-yl)butanoic acid
CID 79595352
3-(5-bromo-4-methyl-3-pyridinyl)butanoic acid
CID 83901572
1-(5-bromo-1-methylpyrazol-4-yl)butan-1-ol
CID 131107730
3-(7-methylpyrazolo[1,5-a]pyridin-3-yl)butanoic acid
CID 83836446
3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)butanoic acid
CID 83883806
2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 127019911
3-(dimethylamino)-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79595015

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid?
The IUPAC name of 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid (CID 84803278) is 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid is CC(CC(=O)O)c1cnn(C)c1Br.
What is the InChIKey of 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid?
The InChIKey is HYSRYUFFTCKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-5(3-7(12)13)6-4-10-11(2)8(6)9/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid?
3-(5-bromo-1-methylpyrazol-4-yl)butanoic acid has a molecular weight of 247.09 g/mol, XLogP of 1.76, 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-4-yl)butanoic acid is sourced from PubChem (CID 84803278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).