4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one

C15H17BrFN3O3 — CID 86951850

IUPAC4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
SMILESCOc1cc(F)c(C(C)Nc2cnn(C)c(=O)c2Br)cc1OC
InChIInChI=1S/C15H17BrFN3O3/c1-8(19-11-7-18-20(2)15(21)14(11)16)9-5-12(22-3)13(23-4)6-10(9)17/h5-8,19H,1-4H3
InChIKeyCGBVIYOJOBHCRW-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.87
Rot. Bonds5

About 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one

4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one (PubChem CID 86951850) has the molecular formula C15H17BrFN3O3 and a molecular weight of 386.22 g/mol. Its IUPAC name is 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
PubChem CID86951850
Molecular FormulaC15H17BrFN3O3
Molecular Weight386.22 g/mol
Exact Mass385.04
IUPAC Name4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
SMILESCOc1cc(F)c(C(C)Nc2cnn(C)c(=O)c2Br)cc1OC
InChIInChI=1S/C15H17BrFN3O3/c1-8(19-11-7-18-20(2)15(21)14(11)16)9-5-12(22-3)13(23-4)6-10(9)17/h5-8,19H,1-4H3
InChIKeyCGBVIYOJOBHCRW-UHFFFAOYSA-N
XLogP2.87
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one (CID 86951850) is 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one is COc1cc(F)c(C(C)Nc2cnn(C)c(=O)c2Br)cc1OC.
What is the InChIKey of 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one?
The InChIKey is CGBVIYOJOBHCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O3/c1-8(19-11-7-18-20(2)15(21)14(11)16)9-5-12(22-3)13(23-4)6-10(9)17/h5-8,19H,1-4H3.
What are the key properties of 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one?
4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one has a molecular weight of 386.22 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 86951850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).