3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one

C13H10BrFN2O2 — CID 58072326

IUPAC3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one
SMILESCC(=O)c1nn(-c2cccc(Br)c2F)cc(C)c1=O
InChIInChI=1S/C13H10BrFN2O2/c1-7-6-17(16-12(8(2)18)13(7)19)10-5-3-4-9(14)11(10)15/h3-6H,1-2H3
InChIKeyNIWPPMKQIYJFIH-UHFFFAOYSA-N
MW325.14 g/mol
LogP2.65
Rot. Bonds2

About 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one

3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one (PubChem CID 58072326) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one
PubChem CID58072326
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one
SMILESCC(=O)c1nn(-c2cccc(Br)c2F)cc(C)c1=O
InChIInChI=1S/C13H10BrFN2O2/c1-7-6-17(16-12(8(2)18)13(7)19)10-5-3-4-9(14)11(10)15/h3-6H,1-2H3
InChIKeyNIWPPMKQIYJFIH-UHFFFAOYSA-N
XLogP2.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one?
The IUPAC name of 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one (CID 58072326) is 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one.
What is the SMILES notation for 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one?
The canonical SMILES for 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one is CC(=O)c1nn(-c2cccc(Br)c2F)cc(C)c1=O.
What is the InChIKey of 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one?
The InChIKey is NIWPPMKQIYJFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c1-7-6-17(16-12(8(2)18)13(7)19)10-5-3-4-9(14)11(10)15/h3-6H,1-2H3.
What are the key properties of 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one?
3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one has a molecular weight of 325.14 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methylpyridazin-4-one is sourced from PubChem (CID 58072326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).