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

C13H13BrFN3O2 — CID 114432816

IUPAC4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2cccc(F)c2)cnn1CCO
InChIInChI=1S/C13H13BrFN3O2/c14-12-11(8-17-18(4-5-19)13(12)20)16-7-9-2-1-3-10(15)6-9/h1-3,6,8,16,19H,4-5,7H2
InChIKeyWPIDIFJJSIBZCK-UHFFFAOYSA-N
MW342.17 g/mol
LogP1.75
Rot. Bonds5

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

4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114432816) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114432816
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2cccc(F)c2)cnn1CCO
InChIInChI=1S/C13H13BrFN3O2/c14-12-11(8-17-18(4-5-19)13(12)20)16-7-9-2-1-3-10(15)6-9/h1-3,6,8,16,19H,4-5,7H2
InChIKeyWPIDIFJJSIBZCK-UHFFFAOYSA-N
XLogP1.75
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(3-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432815
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-5-[(3-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432811
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one
CID 107232117
4-bromo-5-[2-(3-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114433588
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114437271
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
CID 114434954
4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114438013
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
5-[(2-amino-2-phenylethyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114444703
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 114432816) is 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one is O=c1c(Br)c(NCc2cccc(F)c2)cnn1CCO.
What is the InChIKey of 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is WPIDIFJJSIBZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c14-12-11(8-17-18(4-5-19)13(12)20)16-7-9-2-1-3-10(15)6-9/h1-3,6,8,16,19H,4-5,7H2.
What are the key properties of 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 342.17 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114432816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).