4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one

C15H17BrFN3O — CID 114432502

IUPAC4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCc2ccccc2F)c(Br)c1=O
InChIInChI=1S/C15H17BrFN3O/c1-10(2)9-20-15(21)14(16)13(8-19-20)18-7-11-5-3-4-6-12(11)17/h3-6,8,10,18H,7,9H2,1-2H3
InChIKeyCVSOPVVMNRIANW-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.41
Rot. Bonds5

About 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one

4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 114432502) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
PubChem CID114432502
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCc2ccccc2F)c(Br)c1=O
InChIInChI=1S/C15H17BrFN3O/c1-10(2)9-20-15(21)14(16)13(8-19-20)18-7-11-5-3-4-6-12(11)17/h3-6,8,10,18H,7,9H2,1-2H3
InChIKeyCVSOPVVMNRIANW-UHFFFAOYSA-N
XLogP3.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-[(4-hydroxyphenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114443482
4-bromo-2-ethyl-5-[(2-ethylphenyl)methylamino]pyridazin-3-one
CID 114439016
4-bromo-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435149
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106382117
4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114438013
4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106402634
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-methylacetamide
CID 114432996
4-bromo-5-[(2-chlorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432195
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433014
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136743

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one (CID 114432502) is 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one is CC(C)Cn1ncc(NCc2ccccc2F)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is CVSOPVVMNRIANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c1-10(2)9-20-15(21)14(16)13(8-19-20)18-7-11-5-3-4-6-12(11)17/h3-6,8,10,18H,7,9H2,1-2H3.
What are the key properties of 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 354.22 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 114432502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).