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

C17H18N2O4 — CID 100785757

IUPACethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)nn(-c2ccc(C)cc2C)c1=O
InChIInChI=1S/C17H18N2O4/c1-5-23-17(22)13-9-14(12(4)20)18-19(16(13)21)15-7-6-10(2)8-11(15)3/h6-9H,5H2,1-4H3
InChIKeyHFIOSIROSAIPLP-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.23
Rot. Bonds4

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

ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 100785757) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
PubChem CID100785757
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)nn(-c2ccc(C)cc2C)c1=O
InChIInChI=1S/C17H18N2O4/c1-5-23-17(22)13-9-14(12(4)20)18-19(16(13)21)15-7-6-10(2)8-11(15)3/h6-9H,5H2,1-4H3
InChIKeyHFIOSIROSAIPLP-UHFFFAOYSA-N
XLogP2.23
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 100786031
ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
CID 100786022
ethyl 2-(2-amino-2-oxoethyl)-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785607
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate
CID 101344073
ethyl 2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]propanoate
CID 16846737
ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
CID 100786074
diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
CID 7532902
1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone
CID 43381602
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
ethyl 1-(2,4-dimethylphenyl)-6-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 118086934
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate (CID 100785757) is ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate is CCOC(=O)c1cc(C(C)=O)nn(-c2ccc(C)cc2C)c1=O.
What is the InChIKey of ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is HFIOSIROSAIPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-5-23-17(22)13-9-14(12(4)20)18-19(16(13)21)15-7-6-10(2)8-11(15)3/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate?
ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100785757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).