2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid

C14H14N2O4 — CID 139389914

IUPAC2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCOc1cccc(-c2ccc(=O)n(C(C)C(=O)O)n2)c1
InChIInChI=1S/C14H14N2O4/c1-9(14(18)19)16-13(17)7-6-12(15-16)10-4-3-5-11(8-10)20-2/h3-9H,1-2H3,(H,18,19)
InChIKeyTZSSXXOGPSKRFT-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.56
Rot. Bonds4

About 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid

2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid (PubChem CID 139389914) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid
PubChem CID139389914
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCOc1cccc(-c2ccc(=O)n(C(C)C(=O)O)n2)c1
InChIInChI=1S/C14H14N2O4/c1-9(14(18)19)16-13(17)7-6-12(15-16)10-4-3-5-11(8-10)20-2/h3-9H,1-2H3,(H,18,19)
InChIKeyTZSSXXOGPSKRFT-UHFFFAOYSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-methoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 28623082
N-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 142338864
N-(3-fluoro-5-methylphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylpropanamide
CID 159146451
6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one
CID 157415300
N-[4-(1,1-difluoroethyl)-2-fluorophenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 158133710
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 121075999
3-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)propanamide
CID 51366015
N-[4-(1,1-difluoroethyl)phenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-2-phenylacetamide
CID 158133714
6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one
CID 158719870
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 51052238
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
CID 7660048

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The IUPAC name of 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid (CID 139389914) is 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid is COc1cccc(-c2ccc(=O)n(C(C)C(=O)O)n2)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The InChIKey is TZSSXXOGPSKRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9(14(18)19)16-13(17)7-6-12(15-16)10-4-3-5-11(8-10)20-2/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid?
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid is sourced from PubChem (CID 139389914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).