2-(5-bromo-1H-pyrazol-4-yl)propanoic acid

C6H7BrN2O2 — CID 84786437

IUPAC2-(5-bromo-1H-pyrazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cn[nH]c1Br
InChIInChI=1S/C6H7BrN2O2/c1-3(6(10)11)4-2-8-9-5(4)7/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKeyFZUJLPPHASWDQS-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.36
Rot. Bonds2

About 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid

2-(5-bromo-1H-pyrazol-4-yl)propanoic acid (PubChem CID 84786437) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-pyrazol-4-yl)propanoic acid
PubChem CID84786437
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name2-(5-bromo-1H-pyrazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cn[nH]c1Br
InChIInChI=1S/C6H7BrN2O2/c1-3(6(10)11)4-2-8-9-5(4)7/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKeyFZUJLPPHASWDQS-UHFFFAOYSA-N
XLogP1.36
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid?
The IUPAC name of 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid (CID 84786437) is 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid is CC(C(=O)O)c1cn[nH]c1Br.
What is the InChIKey of 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid?
The InChIKey is FZUJLPPHASWDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-3(6(10)11)4-2-8-9-5(4)7/h2-3H,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid?
2-(5-bromo-1H-pyrazol-4-yl)propanoic acid has a molecular weight of 219.04 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-pyrazol-4-yl)propanoic acid is sourced from PubChem (CID 84786437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).