4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid

C12H19N3O3 — CID 114397998

IUPAC4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid
SMILESCN(C)c1cnn(CCC(C)(C)C(=O)O)c(=O)c1
InChIInChI=1S/C12H19N3O3/c1-12(2,11(17)18)5-6-15-10(16)7-9(8-13-15)14(3)4/h7-8H,5-6H2,1-4H3,(H,17,18)
InChIKeySYGZYJOATAIGGW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.81
Rot. Bonds5

About 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid

4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 114397998) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid
PubChem CID114397998
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid
SMILESCN(C)c1cnn(CCC(C)(C)C(=O)O)c(=O)c1
InChIInChI=1S/C12H19N3O3/c1-12(2,11(17)18)5-6-15-10(16)7-9(8-13-15)14(3)4/h7-8H,5-6H2,1-4H3,(H,17,18)
InChIKeySYGZYJOATAIGGW-UHFFFAOYSA-N
XLogP0.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-Dimethyl-4-(6-oxopyridazin-1-yl)butanoic acid
CID 65248080
1-(1-Methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidine-4-carboxylic acid
CID 91812147
2,2-Dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
CID 106549135
6-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid
CID 106714216
6-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid
CID 106714217
4-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid
CID 113579303
4-(6-Oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid
CID 113579326
3-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2,2-dimethylpropanoic acid
CID 113579342
4-[4-(Diethylamino)-6-oxopyridazin-1-yl]butanoic acid
CID 113579343
3-[4-(Diethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylpropanoic acid
CID 113579352
4-[4-[Methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid
CID 113579355
Methyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate
CID 113579361

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid (CID 114397998) is 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid is CN(C)c1cnn(CCC(C)(C)C(=O)O)c(=O)c1.
What is the InChIKey of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid?
The InChIKey is SYGZYJOATAIGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,11(17)18)5-6-15-10(16)7-9(8-13-15)14(3)4/h7-8H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid?
4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114397998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).