5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one

C14H14BrClFN3O — CID 114435119

IUPAC5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2cc(Br)ccc2F)c(Cl)c1=O
InChIInChI=1S/C14H14BrClFN3O/c1-2-5-20-14(21)13(16)12(8-19-20)18-7-9-6-10(15)3-4-11(9)17/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyWLAFIJFTKWAWLN-UHFFFAOYSA-N
MW374.64 g/mol
LogP3.82
Rot. Bonds5

About 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one

5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one (PubChem CID 114435119) has the molecular formula C14H14BrClFN3O and a molecular weight of 374.64 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one
PubChem CID114435119
Molecular FormulaC14H14BrClFN3O
Molecular Weight374.64 g/mol
Exact Mass373.00
IUPAC Name5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2cc(Br)ccc2F)c(Cl)c1=O
InChIInChI=1S/C14H14BrClFN3O/c1-2-5-20-14(21)13(16)12(8-19-20)18-7-9-6-10(15)3-4-11(9)17/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyWLAFIJFTKWAWLN-UHFFFAOYSA-N
XLogP3.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one?
The IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one (CID 114435119) is 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one?
The canonical SMILES for 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one is CCCn1ncc(NCc2cc(Br)ccc2F)c(Cl)c1=O.
What is the InChIKey of 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one?
The InChIKey is WLAFIJFTKWAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFN3O/c1-2-5-20-14(21)13(16)12(8-19-20)18-7-9-6-10(15)3-4-11(9)17/h3-4,6,8,18H,2,5,7H2,1H3.
What are the key properties of 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one?
5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one has a molecular weight of 374.64 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one is sourced from PubChem (CID 114435119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).