2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid

C8H11BrN2O2 — CID 17024617

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCc1nn(C(C)C(=O)O)c(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-4-7(9)5(2)11(10-4)6(3)8(12)13/h6H,1-3H3,(H,12,13)
InChIKeyPQWOGJIMXLPNMR-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.91
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid

2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid (PubChem CID 17024617) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
PubChem CID17024617
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCc1nn(C(C)C(=O)O)c(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-4-7(9)5(2)11(10-4)6(3)8(12)13/h6H,1-3H3,(H,12,13)
InChIKeyPQWOGJIMXLPNMR-UHFFFAOYSA-N
XLogP1.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid (CID 17024617) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid is Cc1nn(C(C)C(=O)O)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid?
The InChIKey is PQWOGJIMXLPNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-4-7(9)5(2)11(10-4)6(3)8(12)13/h6H,1-3H3,(H,12,13).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid has a molecular weight of 247.09 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 17024617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).