ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate

C17H20FN3O4 — CID 18571473

IUPACethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCCOC
InChIInChI=1S/C17H20FN3O4/c1-3-25-17(23)16-14(19-9-4-10-24-2)11-15(22)21(20-16)13-7-5-12(18)6-8-13/h5-8,11,19H,3-4,9-10H2,1-2H3
InChIKeyDDBDUXWSKRMAQJ-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.00
Rot. Bonds8

About ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate

ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate (PubChem CID 18571473) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
PubChem CID18571473
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Nameethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCCOC
InChIInChI=1S/C17H20FN3O4/c1-3-25-17(23)16-14(19-9-4-10-24-2)11-15(22)21(20-16)13-7-5-12(18)6-8-13/h5-8,11,19H,3-4,9-10H2,1-2H3
InChIKeyDDBDUXWSKRMAQJ-UHFFFAOYSA-N
XLogP2.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
CID 16839570
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839561
ethyl 6-oxo-1-phenyl-4-(2-phenylethylamino)pyridazine-3-carboxylate
CID 18571442
ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16896989
ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839584
ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579794
ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579881
ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839626
ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839554
ethyl 1-(4-fluorophenyl)-4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579899

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate (CID 18571473) is ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCCOC.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate?
The InChIKey is DDBDUXWSKRMAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-3-25-17(23)16-14(19-9-4-10-24-2)11-15(22)21(20-16)13-7-5-12(18)6-8-13/h5-8,11,19H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18571473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).