4-bromo-1,4-dihydropyrazol-5-one

C3H3BrN2O — CID 14787512

IUPAC4-bromo-1,4-dihydropyrazol-5-one
SMILESO=C1NN=CC1Br
InChIInChI=1S/C3H3BrN2O/c4-2-1-5-6-3(2)7/h1-2H,(H,6,7)
InChIKeyWFRVTLGKTHWGMW-UHFFFAOYSA-N
MW162.97 g/mol
LogP-0.13
Rot. Bonds

About 4-bromo-1,4-dihydropyrazol-5-one

4-bromo-1,4-dihydropyrazol-5-one (PubChem CID 14787512) has the molecular formula C3H3BrN2O and a molecular weight of 162.97 g/mol. Its IUPAC name is 4-bromo-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-bromo-1,4-dihydropyrazol-5-one
PubChem CID14787512
Molecular FormulaC3H3BrN2O
Molecular Weight162.97 g/mol
Exact Mass161.94
IUPAC Name4-bromo-1,4-dihydropyrazol-5-one
SMILESO=C1NN=CC1Br
InChIInChI=1S/C3H3BrN2O/c4-2-1-5-6-3(2)7/h1-2H,(H,6,7)
InChIKeyWFRVTLGKTHWGMW-UHFFFAOYSA-N
XLogP-0.13
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.97
LogP ≤ 5-0.13
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-bromo-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-bromo-1,4-dihydropyrazol-5-one (CID 14787512) is 4-bromo-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-bromo-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-bromo-1,4-dihydropyrazol-5-one is O=C1NN=CC1Br.
What is the InChIKey of 4-bromo-1,4-dihydropyrazol-5-one?
The InChIKey is WFRVTLGKTHWGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrN2O/c4-2-1-5-6-3(2)7/h1-2H,(H,6,7).
What are the key properties of 4-bromo-1,4-dihydropyrazol-5-one?
4-bromo-1,4-dihydropyrazol-5-one has a molecular weight of 162.97 g/mol, XLogP of -0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 14787512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).