ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate

C22H29N3O4 — CID 16839503

IUPACethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate
SMILESCCCC(CCC)C(=O)Nc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)OCC
InChIInChI=1S/C22H29N3O4/c1-5-8-16(9-6-2)21(27)23-18-14-19(26)25(17-12-10-15(4)11-13-17)24-20(18)22(28)29-7-3/h10-14,16H,5-9H2,1-4H3,(H,23,27)
InChIKeyJASHHEQOIPMWQU-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.87
Rot. Bonds9

About ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate

ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate (PubChem CID 16839503) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate
PubChem CID16839503
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate
SMILESCCCC(CCC)C(=O)Nc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)OCC
InChIInChI=1S/C22H29N3O4/c1-5-8-16(9-6-2)21(27)23-18-14-19(26)25(17-12-10-15(4)11-13-17)24-20(18)22(28)29-7-3/h10-14,16H,5-9H2,1-4H3,(H,23,27)
InChIKeyJASHHEQOIPMWQU-UHFFFAOYSA-N
XLogP3.87
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303
ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839474
ethyl 1-(4-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839487
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839500
ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 20933517
ethyl 1-(4-methylphenyl)-6-oxo-4-[[2-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839491
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 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839527
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate (CID 16839503) is ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate is CCCC(CCC)C(=O)Nc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)OCC.
What is the InChIKey of ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate?
The InChIKey is JASHHEQOIPMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-5-8-16(9-6-2)21(27)23-18-14-19(26)25(17-12-10-15(4)11-13-17)24-20(18)22(28)29-7-3/h10-14,16H,5-9H2,1-4H3,(H,23,27).
What are the key properties of ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate?
ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.87, 9 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-(2-propylpentanoylamino)pyridazine-3-carboxylate is sourced from PubChem (CID 16839503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).