4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane

C12H21BrFN3O3 — CID 143090951

IUPAC4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane
SMILESCC.CCOCCN(F)c1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C10H15BrFN3O3.C2H6/c1-2-18-6-4-14(12)8-7-13-15(3-5-16)10(17)9(8)11;1-2/h7,16H,2-6H2,1H3;1-2H3
InChIKeyRZYDNIUFURKXBT-UHFFFAOYSA-N
MW354.22 g/mol
LogP1.75
Rot. Bonds7

About 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane

4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane (PubChem CID 143090951) has the molecular formula C12H21BrFN3O3 and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane.

Molecular Properties

Compound Name4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane
PubChem CID143090951
Molecular FormulaC12H21BrFN3O3
Molecular Weight354.22 g/mol
Exact Mass353.08
IUPAC Name4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane
SMILESCC.CCOCCN(F)c1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C10H15BrFN3O3.C2H6/c1-2-18-6-4-14(12)8-7-13-15(3-5-16)10(17)9(8)11;1-2/h7,16H,2-6H2,1H3;1-2H3
InChIKeyRZYDNIUFURKXBT-UHFFFAOYSA-N
XLogP1.75
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-5-[2-methoxyethyl(methyl)amino]-2-methylpyridazin-3-one
CID 56789092
4-Bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 105913101
4-Bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438157
4-Bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 143090952
4-Bromo-2-(2-hydroxyethyl)-5-morpholin-4-ylpyridazin-3-one
CID 60031419
4-Bromo-2-ethyl-5-morpholin-4-ylpyridazin-3-one
CID 19245617
4-Bromo-5-[ethyl(2-hydroxyethyl)amino]-2-methylpyridazin-3-one
CID 56789108
4-Bromo-2-(2-hydroxyethyl)-5-(2-methoxypropylamino)pyridazin-3-one
CID 102699011
4-Bromo-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 105913540
4-Bromo-2-ethyl-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyridazin-3-one
CID 106192467
4-Bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 106192580
4-Bromo-2-(2-hydroxyethyl)-5-(3-methoxypropylamino)pyridazin-3-one
CID 113584410

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane?
The IUPAC name of 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane (CID 143090951) is 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane.
What is the SMILES notation for 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane?
The canonical SMILES for 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane is CC.CCOCCN(F)c1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane?
The InChIKey is RZYDNIUFURKXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrFN3O3.C2H6/c1-2-18-6-4-14(12)8-7-13-15(3-5-16)10(17)9(8)11;1-2/h7,16H,2-6H2,1H3;1-2H3.
What are the key properties of 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane?
4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane has a molecular weight of 354.22 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-ethoxyethyl(fluoro)amino]-2-(2-hydroxyethyl)pyridazin-3-one;ethane is sourced from PubChem (CID 143090951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).