(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid

C13H19N3O3 — CID 114394050

IUPAC(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
SMILESCCN(CC)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1
InChIInChI=1S/C13H19N3O3/c1-4-15(5-2)11-8-12(17)16(14-9-11)7-6-10(3)13(18)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/b10-6-
InChIKeyHAVFDISLEJVUJW-POHAHGRESA-N
MW265.31 g/mol
LogP1.12
Rot. Bonds6

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

(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid (PubChem CID 114394050) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
PubChem CID114394050
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
SMILESCCN(CC)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1
InChIInChI=1S/C13H19N3O3/c1-4-15(5-2)11-8-12(17)16(14-9-11)7-6-10(3)13(18)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/b10-6-
InChIKeyHAVFDISLEJVUJW-POHAHGRESA-N
XLogP1.12
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.12
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-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid (CID 114394050) is (Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid is CCN(CC)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1.
What is the InChIKey of (Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is HAVFDISLEJVUJW-POHAHGRESA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-15(5-2)11-8-12(17)16(14-9-11)7-6-10(3)13(18)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/b10-6-.
What are the key properties of (Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 114394050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).