5-bromo-7-fluoro-2,7-dihydroindazol-3-one

C7H4BrFN2O — CID 156595251

IUPAC5-bromo-7-fluoro-2,7-dihydroindazol-3-one
SMILESO=C1NN=C2C1=CC(Br)=CC2F
InChIInChI=1S/C7H4BrFN2O/c8-3-1-4-6(5(9)2-3)10-11-7(4)12/h1-2,5H,(H,11,12)
InChIKeyPSIVKTVIFNNSGF-UHFFFAOYSA-N
MW231.02 g/mol
LogP1.03
Rot. Bonds

About 5-bromo-7-fluoro-2,7-dihydroindazol-3-one

5-bromo-7-fluoro-2,7-dihydroindazol-3-one (PubChem CID 156595251) has the molecular formula C7H4BrFN2O and a molecular weight of 231.02 g/mol. Its IUPAC name is 5-bromo-7-fluoro-2,7-dihydroindazol-3-one.

Molecular Properties

Compound Name5-bromo-7-fluoro-2,7-dihydroindazol-3-one
PubChem CID156595251
Molecular FormulaC7H4BrFN2O
Molecular Weight231.02 g/mol
Exact Mass229.95
IUPAC Name5-bromo-7-fluoro-2,7-dihydroindazol-3-one
SMILESO=C1NN=C2C1=CC(Br)=CC2F
InChIInChI=1S/C7H4BrFN2O/c8-3-1-4-6(5(9)2-3)10-11-7(4)12/h1-2,5H,(H,11,12)
InChIKeyPSIVKTVIFNNSGF-UHFFFAOYSA-N
XLogP1.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.02
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}

Analyze 5-bromo-7-fluoro-2,7-dihydroindazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3H-Indazol-3-one, 5-chloro-7-fluoro-1,2-dihydro-
CID 156595250
3H-Indazol-3-one, 7-fluoro-1,2-dihydro-5-iodo-
CID 156595252
2,7-Dihydroindazol-3-one
CID 68805202
5-Bromo-2,5-dihydroindazol-3-one
CID 73801445

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-fluoro-2,7-dihydroindazol-3-one?
The IUPAC name of 5-bromo-7-fluoro-2,7-dihydroindazol-3-one (CID 156595251) is 5-bromo-7-fluoro-2,7-dihydroindazol-3-one.
What is the SMILES notation for 5-bromo-7-fluoro-2,7-dihydroindazol-3-one?
The canonical SMILES for 5-bromo-7-fluoro-2,7-dihydroindazol-3-one is O=C1NN=C2C1=CC(Br)=CC2F.
What is the InChIKey of 5-bromo-7-fluoro-2,7-dihydroindazol-3-one?
The InChIKey is PSIVKTVIFNNSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrFN2O/c8-3-1-4-6(5(9)2-3)10-11-7(4)12/h1-2,5H,(H,11,12).
What are the key properties of 5-bromo-7-fluoro-2,7-dihydroindazol-3-one?
5-bromo-7-fluoro-2,7-dihydroindazol-3-one has a molecular weight of 231.02 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-fluoro-2,7-dihydroindazol-3-one is sourced from PubChem (CID 156595251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).