3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid

C16H18N2O3 — CID 82444762

IUPAC3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid
SMILESCCn1nc(-c2ccc(C)cc2)cc(CCC(=O)O)c1=O
InChIInChI=1S/C16H18N2O3/c1-3-18-16(21)13(8-9-15(19)20)10-14(17-18)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeySHGFQSNQXOFVHK-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.26
Rot. Bonds5

About 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid

3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid (PubChem CID 82444762) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid
PubChem CID82444762
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid
SMILESCCn1nc(-c2ccc(C)cc2)cc(CCC(=O)O)c1=O
InChIInChI=1S/C16H18N2O3/c1-3-18-16(21)13(8-9-15(19)20)10-14(17-18)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeySHGFQSNQXOFVHK-UHFFFAOYSA-N
XLogP2.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-6-(4-methylphenyl)-3-oxopyridazine-4-carbothioamide
CID 82444750
6-(4-chlorophenyl)-2-ethyl-4-(hydroxymethyl)pyridazin-3-one
CID 82444930
3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid
CID 22562223
4-(aminomethyl)-2-ethyl-6-phenylpyridazin-3-one
CID 82444722
2-ethyl-3-oxo-6-(4-propan-2-ylphenyl)pyridazine-4-carboxylic acid
CID 82444793
4-acetyl-2-ethyl-6-(4-ethylphenyl)pyridazin-3-one
CID 82444786
2-ethyl-3-oxo-6-(4-propan-2-yloxyphenyl)pyridazine-4-carboxylic acid
CID 82445142
2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
CID 82444849
3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid
CID 82479922
3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid
CID 167971233
methyl 2-ethyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 15453538
2-ethyl-4-methyl-6-pyridin-4-ylpyridazin-3-one
CID 20533850

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid?
The IUPAC name of 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid (CID 82444762) is 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid is CCn1nc(-c2ccc(C)cc2)cc(CCC(=O)O)c1=O.
What is the InChIKey of 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid?
The InChIKey is SHGFQSNQXOFVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-18-16(21)13(8-9-15(19)20)10-14(17-18)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid?
3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid is sourced from PubChem (CID 82444762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).