3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid

C14H13ClN2O4 — CID 82422270

IUPAC3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid
SMILESCc1ccc(Cl)cc1-n1nc(CCC(=O)O)c(O)cc1=O
InChIInChI=1S/C14H13ClN2O4/c1-8-2-3-9(15)6-11(8)17-13(19)7-12(18)10(16-17)4-5-14(20)21/h2-3,6-7,18H,4-5H2,1H3,(H,20,21)
InChIKeyFTQZVDWIKUDMKV-UHFFFAOYSA-N
MW308.72 g/mol
LogP1.92
Rot. Bonds4

About 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid

3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid (PubChem CID 82422270) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid
PubChem CID82422270
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid
SMILESCc1ccc(Cl)cc1-n1nc(CCC(=O)O)c(O)cc1=O
InChIInChI=1S/C14H13ClN2O4/c1-8-2-3-9(15)6-11(8)17-13(19)7-12(18)10(16-17)4-5-14(20)21/h2-3,6-7,18H,4-5H2,1H3,(H,20,21)
InChIKeyFTQZVDWIKUDMKV-UHFFFAOYSA-N
XLogP1.92
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methylphenyl)-6-(ethylaminomethyl)-5-hydroxypyridazin-3-one
CID 82422260
2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82420377
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82420509
5-hydroxy-2-(2-methylphenyl)-6-(sulfanylmethyl)pyridazin-3-one
CID 82419557
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(methylaminomethyl)pyridazin-3-one
CID 82420505
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419409
2-[1-(2,5-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
CID 82421564
2-(2,4-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419188
3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82483973
2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
CID 82421232
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
CID 82419815
2-(5-chloro-2-methylphenyl)-4-methylphthalazin-1-one
CID 7277251

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid (CID 82422270) is 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid is Cc1ccc(Cl)cc1-n1nc(CCC(=O)O)c(O)cc1=O.
What is the InChIKey of 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid?
The InChIKey is FTQZVDWIKUDMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-8-2-3-9(15)6-11(8)17-13(19)7-12(18)10(16-17)4-5-14(20)21/h2-3,6-7,18H,4-5H2,1H3,(H,20,21).
What are the key properties of 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid?
3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid has a molecular weight of 308.72 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid is sourced from PubChem (CID 82422270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).