3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid

C13H10N2O3 — CID 22317542

IUPAC3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid
SMILESO=C(O)CC(=O)c1cccc(-c2ccnnc2)c1
InChIInChI=1S/C13H10N2O3/c16-12(7-13(17)18)10-3-1-2-9(6-10)11-4-5-14-15-8-11/h1-6,8H,7H2,(H,17,18)
InChIKeyFNCZPHWQQUTVEU-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.80
Rot. Bonds4

About 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid

3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid (PubChem CID 22317542) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid
PubChem CID22317542
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid
SMILESO=C(O)CC(=O)c1cccc(-c2ccnnc2)c1
InChIInChI=1S/C13H10N2O3/c16-12(7-13(17)18)10-3-1-2-9(6-10)11-4-5-14-15-8-11/h1-6,8H,7H2,(H,17,18)
InChIKeyFNCZPHWQQUTVEU-UHFFFAOYSA-N
XLogP1.80
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid
CID 22317119
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
3-[3-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887228
3-oxo-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 170887253
3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid
CID 22317204
5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 18548731
3-pyridin-3-ylbenzoic acid
CID 2795575
3-(3-ethylphenyl)-3-oxopropanoic acid
CID 55267512
2-(methylamino)-1-(3-phenylphenyl)ethanone
CID 117324006
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(4-benzoylphenyl)-3-oxopropanoic acid
CID 170886863
[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317461

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid?
The IUPAC name of 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid (CID 22317542) is 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid?
The canonical SMILES for 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid is O=C(O)CC(=O)c1cccc(-c2ccnnc2)c1.
What is the InChIKey of 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid?
The InChIKey is FNCZPHWQQUTVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-12(7-13(17)18)10-3-1-2-9(6-10)11-4-5-14-15-8-11/h1-6,8H,7H2,(H,17,18).
What are the key properties of 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid?
3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid has a molecular weight of 242.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 22317542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).