ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate

C17H21N3O3 — CID 18571467

IUPACethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
SMILESCCCNc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)OCC
InChIInChI=1S/C17H21N3O3/c1-4-10-18-14-11-15(21)20(13-8-6-12(3)7-9-13)19-16(14)17(22)23-5-2/h6-9,11,18H,4-5,10H2,1-3H3
InChIKeyAQRMYSJADVPQKZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.54
Rot. Bonds6

About ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate

ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate (PubChem CID 18571467) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
PubChem CID18571467
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
SMILESCCCNc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)OCC
InChIInChI=1S/C17H21N3O3/c1-4-10-18-14-11-15(21)20(13-8-6-12(3)7-9-13)19-16(14)17(22)23-5-2/h6-9,11,18H,4-5,10H2,1-3H3
InChIKeyAQRMYSJADVPQKZ-UHFFFAOYSA-N
XLogP2.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate
CID 16839503
ethyl 4-(furan-2-ylmethylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16801946
ethyl 6-oxo-1-phenyl-4-(2-phenylethylamino)pyridazine-3-carboxylate
CID 18571442
ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
CID 18571473
ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839474
ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 20933517
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 1-(4-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839487
ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839500
ethyl 1-(4-methylphenyl)-6-oxo-4-[[2-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839491
ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839527
ethyl 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate (CID 18571467) is ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate is CCCNc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)OCC.
What is the InChIKey of ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate?
The InChIKey is AQRMYSJADVPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-10-18-14-11-15(21)20(13-8-6-12(3)7-9-13)19-16(14)17(22)23-5-2/h6-9,11,18H,4-5,10H2,1-3H3.
What are the key properties of ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate?
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate is sourced from PubChem (CID 18571467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).