4-bromo-1H-pyrazole-3,5-dicarboxylic acid

C5H3BrN2O4 — CID 1242249

IUPAC4-bromo-1H-pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1n[nH]c(C(=O)O)c1Br
InChIInChI=1S/C5H3BrN2O4/c6-1-2(4(9)10)7-8-3(1)5(11)12/h(H,7,8)(H,9,10)(H,11,12)
InChIKeyMIBYVSCTDVIFKG-UHFFFAOYSA-N
MW234.99 g/mol
LogP0.57
Rot. Bonds2

About 4-bromo-1H-pyrazole-3,5-dicarboxylic acid

4-bromo-1H-pyrazole-3,5-dicarboxylic acid (PubChem CID 1242249) has the molecular formula C5H3BrN2O4 and a molecular weight of 234.99 g/mol. Its IUPAC name is 4-bromo-1H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-bromo-1H-pyrazole-3,5-dicarboxylic acid
PubChem CID1242249
Molecular FormulaC5H3BrN2O4
Molecular Weight234.99 g/mol
Exact Mass233.93
IUPAC Name4-bromo-1H-pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1n[nH]c(C(=O)O)c1Br
InChIInChI=1S/C5H3BrN2O4/c6-1-2(4(9)10)7-8-3(1)5(11)12/h(H,7,8)(H,9,10)(H,11,12)
InChIKeyMIBYVSCTDVIFKG-UHFFFAOYSA-N
XLogP0.57
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.99
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 4-bromo-1H-pyrazole-3,5-dicarboxylic acid (CID 1242249) is 4-bromo-1H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 4-bromo-1H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 4-bromo-1H-pyrazole-3,5-dicarboxylic acid is O=C(O)c1n[nH]c(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-1H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is MIBYVSCTDVIFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O4/c6-1-2(4(9)10)7-8-3(1)5(11)12/h(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-bromo-1H-pyrazole-3,5-dicarboxylic acid?
4-bromo-1H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 234.99 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 1242249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).