3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid

C8H5BrN4O2 — CID 167452020

IUPAC3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Br)nn1-c1ncccn1
InChIInChI=1S/C8H5BrN4O2/c9-6-4-5(7(14)15)13(12-6)8-10-2-1-3-11-8/h1-4H,(H,14,15)
InChIKeyUCGLAELKAAEEPQ-UHFFFAOYSA-N
MW269.06 g/mol
LogP1.12
Rot. Bonds2

About 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid

3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid (PubChem CID 167452020) has the molecular formula C8H5BrN4O2 and a molecular weight of 269.06 g/mol. Its IUPAC name is 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid
PubChem CID167452020
Molecular FormulaC8H5BrN4O2
Molecular Weight269.06 g/mol
Exact Mass267.96
IUPAC Name3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Br)nn1-c1ncccn1
InChIInChI=1S/C8H5BrN4O2/c9-6-4-5(7(14)15)13(12-6)8-10-2-1-3-11-8/h1-4H,(H,14,15)
InChIKeyUCGLAELKAAEEPQ-UHFFFAOYSA-N
XLogP1.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid (CID 167452020) is 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid is O=C(O)c1cc(Br)nn1-c1ncccn1.
What is the InChIKey of 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid?
The InChIKey is UCGLAELKAAEEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4O2/c9-6-4-5(7(14)15)13(12-6)8-10-2-1-3-11-8/h1-4H,(H,14,15).
What are the key properties of 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid?
3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid has a molecular weight of 269.06 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-pyrimidin-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 167452020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).