5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one

C13H14BrN3O2 — CID 46930441

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
SMILESCNc1c(Br)cnn(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C13H14BrN3O2/c1-15-12-11(14)7-16-17(13(12)18)8-9-3-5-10(19-2)6-4-9/h3-7,15H,8H2,1-2H3
InChIKeyKFZZVFHHEURITK-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.10
Rot. Bonds4

About 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one

5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one (PubChem CID 46930441) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
PubChem CID46930441
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
SMILESCNc1c(Br)cnn(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C13H14BrN3O2/c1-15-12-11(14)7-16-17(13(12)18)8-9-3-5-10(19-2)6-4-9/h3-7,15H,8H2,1-2H3
InChIKeyKFZZVFHHEURITK-UHFFFAOYSA-N
XLogP2.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one (CID 46930441) is 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one.
What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one is CNc1c(Br)cnn(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one?
The InChIKey is KFZZVFHHEURITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-15-12-11(14)7-16-17(13(12)18)8-9-3-5-10(19-2)6-4-9/h3-7,15H,8H2,1-2H3.
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one?
5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one has a molecular weight of 324.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one is sourced from PubChem (CID 46930441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).