ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate

C19H22N2O4 — CID 100786031

IUPACethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C19H22N2O4/c1-6-25-18(24)14-11-15(16(22)19(3,4)5)20-21(17(14)23)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3
InChIKeyLFZDJOCRNZSHHU-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.95
Rot. Bonds4

About ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate

ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 100786031) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
PubChem CID100786031
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C19H22N2O4/c1-6-25-18(24)14-11-15(16(22)19(3,4)5)20-21(17(14)23)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3
InChIKeyLFZDJOCRNZSHHU-UHFFFAOYSA-N
XLogP2.95
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
CID 100786022
ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
CID 100786074
ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785757
2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100786009
ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785607
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935
diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
CID 12797359
ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 851059
ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
CID 142411152
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate (CID 100786031) is ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate is CCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is LFZDJOCRNZSHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-6-25-18(24)14-11-15(16(22)19(3,4)5)20-21(17(14)23)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate?
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100786031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).