4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one

C15H17BrClN3O2 — CID 133303685

IUPAC4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one
SMILESCN(CCCOc1ccc(Cl)cc1)c1cnn(C)c(=O)c1Br
InChIInChI=1S/C15H17BrClN3O2/c1-19(13-10-18-20(2)15(21)14(13)16)8-3-9-22-12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNGERUJPATQXFFX-UHFFFAOYSA-N
MW386.68 g/mol
LogP3.10
Rot. Bonds6

About 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one

4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one (PubChem CID 133303685) has the molecular formula C15H17BrClN3O2 and a molecular weight of 386.68 g/mol. Its IUPAC name is 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one
PubChem CID133303685
Molecular FormulaC15H17BrClN3O2
Molecular Weight386.68 g/mol
Exact Mass385.02
IUPAC Name4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one
SMILESCN(CCCOc1ccc(Cl)cc1)c1cnn(C)c(=O)c1Br
InChIInChI=1S/C15H17BrClN3O2/c1-19(13-10-18-20(2)15(21)14(13)16)8-3-9-22-12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNGERUJPATQXFFX-UHFFFAOYSA-N
XLogP3.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one (CID 133303685) is 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one is CN(CCCOc1ccc(Cl)cc1)c1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one?
The InChIKey is NGERUJPATQXFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3O2/c1-19(13-10-18-20(2)15(21)14(13)16)8-3-9-22-12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one has a molecular weight of 386.68 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).