2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid

C8H11BrN2O2 — CID 118868613

IUPAC2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc(Br)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-3-5(8(12)13)6-4-7(9)10-11(6)2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyVMUFGPQPIVPOQD-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.76
Rot. Bonds3

About 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid

2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid (PubChem CID 118868613) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid
PubChem CID118868613
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc(Br)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-3-5(8(12)13)6-4-7(9)10-11(6)2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyVMUFGPQPIVPOQD-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid?
The IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid (CID 118868613) is 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid.
What is the SMILES notation for 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid?
The canonical SMILES for 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid is CCC(C(=O)O)c1cc(Br)nn1C.
What is the InChIKey of 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid?
The InChIKey is VMUFGPQPIVPOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-3-5(8(12)13)6-4-7(9)10-11(6)2/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid?
2-(3-bromo-1-methylpyrazol-5-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 2-(3-bromo-1-methylpyrazol-5-yl)butanoic acid is sourced from PubChem (CID 118868613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).