ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate

C17H19N3O4 — CID 100785607

IUPACethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)nn(CC(N)=O)c1=O
InChIInChI=1S/C17H19N3O4/c1-4-24-17(23)13-8-14(12-6-5-10(2)11(3)7-12)19-20(16(13)22)9-15(18)21/h5-8H,4,9H2,1-3H3,(H2,18,21)
InChIKeyNTLUUABNXVNOFD-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.19
Rot. Bonds5

About ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate

ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 100785607) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
PubChem CID100785607
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)nn(CC(N)=O)c1=O
InChIInChI=1S/C17H19N3O4/c1-4-24-17(23)13-8-14(12-6-5-10(2)11(3)7-12)19-20(16(13)22)9-15(18)21/h5-8H,4,9H2,1-3H3,(H2,18,21)
InChIKeyNTLUUABNXVNOFD-UHFFFAOYSA-N
XLogP1.19
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate
CID 100785538
ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 100785584
ethyl 6-(4-ethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
CID 100785448
ethyl 2-[[2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]acetate
CID 7666096
2-(2-amino-2-oxoethyl)-6-(3-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785224
2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672237
ethyl 6-(4-methoxyphenyl)-3-oxo-2-[(E)-3-phenylprop-2-enyl]pyridazine-4-carboxylate
CID 22452273
ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785757
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 100786031
ethyl 6-(2-chlorophenyl)-3-oxo-2-propylpyridazine-4-carboxylate
CID 100785399
2-ethyl-6-(4-methylphenyl)-3-oxopyridazine-4-carbothioamide
CID 82444750
N-benzyl-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]-N-ethylacetamide
CID 46923334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate (CID 100785607) is ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(C)c(C)c2)nn(CC(N)=O)c1=O.
What is the InChIKey of ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is NTLUUABNXVNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-4-24-17(23)13-8-14(12-6-5-10(2)11(3)7-12)19-20(16(13)22)9-15(18)21/h5-8H,4,9H2,1-3H3,(H2,18,21).
What are the key properties of ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate?
ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100785607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).