1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid

C9H6BrN3O2 — CID 127018736

IUPAC1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cncc(Br)c2)n1
InChIInChI=1S/C9H6BrN3O2/c10-6-3-7(5-11-4-6)13-2-1-8(12-13)9(14)15/h1-5H,(H,14,15)
InChIKeyQSIHIAXCSMCZLO-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.73
Rot. Bonds2

About 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid

1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid (PubChem CID 127018736) has the molecular formula C9H6BrN3O2 and a molecular weight of 268.07 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid
PubChem CID127018736
Molecular FormulaC9H6BrN3O2
Molecular Weight268.07 g/mol
Exact Mass266.96
IUPAC Name1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cncc(Br)c2)n1
InChIInChI=1S/C9H6BrN3O2/c10-6-3-7(5-11-4-6)13-2-1-8(12-13)9(14)15/h1-5H,(H,14,15)
InChIKeyQSIHIAXCSMCZLO-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid (CID 127018736) is 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cncc(Br)c2)n1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid?
The InChIKey is QSIHIAXCSMCZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O2/c10-6-3-7(5-11-4-6)13-2-1-8(12-13)9(14)15/h1-5H,(H,14,15).
What are the key properties of 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid?
1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid has a molecular weight of 268.07 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 127018736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).