4,4-dibromo-1H-pyrazol-5-one

C3H2Br2N2O — CID 23446963

IUPAC4,4-dibromo-1H-pyrazol-5-one
SMILESO=C1NN=CC1(Br)Br
InChIInChI=1S/C3H2Br2N2O/c4-3(5)1-6-7-2(3)8/h1H,(H,7,8)
InChIKeyWIHFUBJAJLFZKI-UHFFFAOYSA-N
MW241.87 g/mol
LogP0.59
Rot. Bonds

About 4,4-dibromo-1H-pyrazol-5-one

4,4-dibromo-1H-pyrazol-5-one (PubChem CID 23446963) has the molecular formula C3H2Br2N2O and a molecular weight of 241.87 g/mol. Its IUPAC name is 4,4-dibromo-1H-pyrazol-5-one.

Molecular Properties

Compound Name4,4-dibromo-1H-pyrazol-5-one
PubChem CID23446963
Molecular FormulaC3H2Br2N2O
Molecular Weight241.87 g/mol
Exact Mass239.85
IUPAC Name4,4-dibromo-1H-pyrazol-5-one
SMILESO=C1NN=CC1(Br)Br
InChIInChI=1S/C3H2Br2N2O/c4-3(5)1-6-7-2(3)8/h1H,(H,7,8)
InChIKeyWIHFUBJAJLFZKI-UHFFFAOYSA-N
XLogP0.59
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.87
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-1H-pyrazol-5-one?
The IUPAC name of 4,4-dibromo-1H-pyrazol-5-one (CID 23446963) is 4,4-dibromo-1H-pyrazol-5-one.
What is the SMILES notation for 4,4-dibromo-1H-pyrazol-5-one?
The canonical SMILES for 4,4-dibromo-1H-pyrazol-5-one is O=C1NN=CC1(Br)Br.
What is the InChIKey of 4,4-dibromo-1H-pyrazol-5-one?
The InChIKey is WIHFUBJAJLFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Br2N2O/c4-3(5)1-6-7-2(3)8/h1H,(H,7,8).
What are the key properties of 4,4-dibromo-1H-pyrazol-5-one?
4,4-dibromo-1H-pyrazol-5-one has a molecular weight of 241.87 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-1H-pyrazol-5-one is sourced from PubChem (CID 23446963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).