4-bromo-1H-pyrazole-3,5-dicarboxylate

C5HBrN2O4-2 — CID 7245050

IUPAC4-bromo-1H-pyrazole-3,5-dicarboxylate
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)/p-2
InChIKeyMIBYVSCTDVIFKG-UHFFFAOYSA-L
MW232.98 g/mol
LogP-2.10
Rot. Bonds2

About 4-bromo-1H-pyrazole-3,5-dicarboxylate

4-bromo-1H-pyrazole-3,5-dicarboxylate (PubChem CID 7245050) has the molecular formula C5HBrN2O4-2 and a molecular weight of 232.98 g/mol. Its IUPAC name is 4-bromo-1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name4-bromo-1H-pyrazole-3,5-dicarboxylate
PubChem CID7245050
Molecular FormulaC5HBrN2O4-2
Molecular Weight232.98 g/mol
Exact Mass231.91
IUPAC Name4-bromo-1H-pyrazole-3,5-dicarboxylate
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)/p-2
InChIKeyMIBYVSCTDVIFKG-UHFFFAOYSA-L
XLogP-2.10
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.98
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 4-bromo-1H-pyrazole-3,5-dicarboxylate (CID 7245050) is 4-bromo-1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 4-bromo-1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 4-bromo-1H-pyrazole-3,5-dicarboxylate is O=C([O-])c1n[nH]c(C(=O)[O-])c1Br.
What is the InChIKey of 4-bromo-1H-pyrazole-3,5-dicarboxylate?
The InChIKey is MIBYVSCTDVIFKG-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 4-bromo-1H-pyrazole-3,5-dicarboxylate?
4-bromo-1H-pyrazole-3,5-dicarboxylate has a molecular weight of 232.98 g/mol, XLogP of -2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 7245050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).