3-(4-bromopyrazol-1-yl)butanoic acid

C7H9BrN2O2 — CID 23006111

IUPAC3-(4-bromopyrazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1cc(Br)cn1
InChIInChI=1S/C7H9BrN2O2/c1-5(2-7(11)12)10-4-6(8)3-9-10/h3-5H,2H2,1H3,(H,11,12)
InChIKeyAPFDEDHWLPYNPP-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.68
Rot. Bonds3

About 3-(4-bromopyrazol-1-yl)butanoic acid

3-(4-bromopyrazol-1-yl)butanoic acid (PubChem CID 23006111) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)butanoic acid
PubChem CID23006111
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name3-(4-bromopyrazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1cc(Br)cn1
InChIInChI=1S/C7H9BrN2O2/c1-5(2-7(11)12)10-4-6(8)3-9-10/h3-5H,2H2,1H3,(H,11,12)
InChIKeyAPFDEDHWLPYNPP-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1H-pyrazol-1-yl)acetic acid
CID 17024755
3-(1H-Pyrazol-1-yl)butanoic acid
CID 3159310
3-(4-methyl-1H-pyrazol-1-yl)propanoic acid
CID 4179918
3-(4-bromo-1H-pyrazol-1-yl)propanoic acid
CID 7018449
2-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 7017278
3-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 16640639
2-(4-Bromo-1H-pyrazol-1-yl)propanoic acid
CID 16640640
methyl 2-(4-bromo-1H-pyrazol-1-yl)propanoate
CID 17024860
methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate
CID 23006107
2-(4-bromo-1H-pyrazol-1-yl)-3,3-dimethylbutanoic acid
CID 70817404
methyl 3-(4-bromo-1H-pyrazol-1-yl)-2,2-dimethylpropanoate
CID 79629172
ethyl 3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoate
CID 61715295

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)butanoic acid?
The IUPAC name of 3-(4-bromopyrazol-1-yl)butanoic acid (CID 23006111) is 3-(4-bromopyrazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)butanoic acid?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)butanoic acid is CC(CC(=O)O)n1cc(Br)cn1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)butanoic acid?
The InChIKey is APFDEDHWLPYNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-5(2-7(11)12)10-4-6(8)3-9-10/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 3-(4-bromopyrazol-1-yl)butanoic acid?
3-(4-bromopyrazol-1-yl)butanoic acid has a molecular weight of 233.06 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)butanoic acid is sourced from PubChem (CID 23006111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).