3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid

C15H16N2O4 — CID 82444203

IUPAC3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid
SMILESCOc1cccc(-c2cc(CCC(=O)O)c(=O)n(C)n2)c1
InChIInChI=1S/C15H16N2O4/c1-17-15(20)11(6-7-14(18)19)9-13(16-17)10-4-3-5-12(8-10)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,18,19)
InChIKeyVCTZEVZRRMAWAE-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.47
Rot. Bonds5

About 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid

3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid (PubChem CID 82444203) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid
PubChem CID82444203
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid
SMILESCOc1cccc(-c2cc(CCC(=O)O)c(=O)n(C)n2)c1
InChIInChI=1S/C15H16N2O4/c1-17-15(20)11(6-7-14(18)19)9-13(16-17)10-4-3-5-12(8-10)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,18,19)
InChIKeyVCTZEVZRRMAWAE-UHFFFAOYSA-N
XLogP1.47
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(hydroxymethyl)-6-(3-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446808
3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid
CID 84611921
4-(hydroxymethyl)-6-(4-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444297
2-methyl-3-oxo-6-(3-propan-2-yloxyphenyl)pyridazine-4-carboxylic acid
CID 82444253
3-(3-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121088682
3-(3-methoxyphenyl)-1-methyl-N,N-dipropylpyrazole-5-carboxamide
CID 42758721
4-(chloromethyl)-2-methyl-6-(3-propoxyphenyl)pyridazin-3-one
CID 82444242
3-[3-(3-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoic acid
CID 82445963
2-[6-(3-methoxyphenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
CID 82446816
2-(2-amino-2-oxoethyl)-6-(3-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785224
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 5021032
6-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-2-methylpyridazin-3-one
CID 82444415

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid?
The IUPAC name of 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid (CID 82444203) is 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid is COc1cccc(-c2cc(CCC(=O)O)c(=O)n(C)n2)c1.
What is the InChIKey of 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid?
The InChIKey is VCTZEVZRRMAWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-17-15(20)11(6-7-14(18)19)9-13(16-17)10-4-3-5-12(8-10)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid?
3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid is sourced from PubChem (CID 82444203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).