6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid

C17H18N2O5 — CID 100785984

IUPAC6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccccc1-n1nc(C(=O)C(C)(C)C)cc(C(=O)O)c1=O
InChIInChI=1S/C17H18N2O5/c1-17(2,3)14(20)11-9-10(16(22)23)15(21)19(18-11)12-7-5-6-8-13(12)24-4/h5-9H,1-4H3,(H,22,23)
InChIKeyLGWGVEMGIJGAEH-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.17
Rot. Bonds4

About 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid

6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 100785984) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID100785984
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccccc1-n1nc(C(=O)C(C)(C)C)cc(C(=O)O)c1=O
InChIInChI=1S/C17H18N2O5/c1-17(2,3)14(20)11-9-10(16(22)23)15(21)19(18-11)12-7-5-6-8-13(12)24-4/h5-9H,1-4H3,(H,22,23)
InChIKeyLGWGVEMGIJGAEH-UHFFFAOYSA-N
XLogP2.17
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100786009
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935
1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 46708109
1-(2-methoxyphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361800
1-(2-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361926
5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 63033848
1-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 71563706
5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 58157323
2-(2-chlorophenyl)-6-methyl-3-oxopyridazine-4-carboxylic acid
CID 97058359
3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
CID 58171700
1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyphenyl)tetrazol-5-one
CID 134228568
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-(2-methoxyphenyl)phthalazin-1-one
CID 3711758

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid (CID 100785984) is 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid is COc1ccccc1-n1nc(C(=O)C(C)(C)C)cc(C(=O)O)c1=O.
What is the InChIKey of 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is LGWGVEMGIJGAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-17(2,3)14(20)11-9-10(16(22)23)15(21)19(18-11)12-7-5-6-8-13(12)24-4/h5-9H,1-4H3,(H,22,23).
What are the key properties of 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 100785984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).