(Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid

C12H17N3O3 — CID 114394009

IUPAC(Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
SMILESCCN(C)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1
InChIInChI=1S/C12H17N3O3/c1-4-14(3)10-7-11(16)15(13-8-10)6-5-9(2)12(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18)/b9-5-
InChIKeyNRTUOWFKQPUMNG-UITAMQMPSA-N
MW251.29 g/mol
LogP0.73
Rot. Bonds5

About (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid

(Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid (PubChem CID 114394009) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
PubChem CID114394009
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
SMILESCCN(C)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1
InChIInChI=1S/C12H17N3O3/c1-4-14(3)10-7-11(16)15(13-8-10)6-5-9(2)12(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18)/b9-5-
InChIKeyNRTUOWFKQPUMNG-UITAMQMPSA-N
XLogP0.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77076172
1-Ethyl-6-oxopyridazine-4-carboxylic acid
CID 84652941
6-Oxo-1-propylpyridazine-4-carboxylic acid
CID 84658338
6-Oxo-1-propan-2-ylpyridazine-4-carboxylic acid
CID 84658339
1-Tert-butyl-6-oxopyridazine-4-carboxylic acid
CID 84666779
2-Ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920867
3-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920868
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
CID 104920872
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920873
2-Methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920883
3-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920885
2-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920887

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid (CID 114394009) is (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid is CCN(C)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1.
What is the InChIKey of (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is NRTUOWFKQPUMNG-UITAMQMPSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-14(3)10-7-11(16)15(13-8-10)6-5-9(2)12(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18)/b9-5-.
What are the key properties of (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
(Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 114394009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).