ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C19H23N3O4 — CID 16839474

IUPACethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)CC(C)C
InChIInChI=1S/C19H23N3O4/c1-5-26-19(25)18-15(20-16(23)10-12(2)3)11-17(24)22(21-18)14-8-6-13(4)7-9-14/h6-9,11-12H,5,10H2,1-4H3,(H,20,23)
InChIKeyOPCJBQLGYUHUPA-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.70
Rot. Bonds6

About ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16839474) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16839474
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Nameethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)CC(C)C
InChIInChI=1S/C19H23N3O4/c1-5-26-19(25)18-15(20-16(23)10-12(2)3)11-17(24)22(21-18)14-8-6-13(4)7-9-14/h6-9,11-12H,5,10H2,1-4H3,(H,20,23)
InChIKeyOPCJBQLGYUHUPA-UHFFFAOYSA-N
XLogP2.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.70
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 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
ethyl 1-(4-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839487
ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 20933517
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839500
5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
CID 16839570
ethyl 1-(4-methylphenyl)-6-oxo-4-[[2-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839491
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 4-(furan-2-ylmethylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16801946
ethyl 4-[[2-(4-ethoxyphenyl)acetyl]amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 16839474) is ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)CC(C)C.
What is the InChIKey of ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is OPCJBQLGYUHUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-5-26-19(25)18-15(20-16(23)10-12(2)3)11-17(24)22(21-18)14-8-6-13(4)7-9-14/h6-9,11-12H,5,10H2,1-4H3,(H,20,23).
What are the key properties of ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16839474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).