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

C13H19N3O3 — CID 114393986

IUPAC(Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCC/C(=C/Cn1ncc(N(C)CC)cc1=O)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-4-10(13(18)19)6-7-16-12(17)8-11(9-14-16)15(3)5-2/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/b10-6-
InChIKeyIYXBANXYACVRPC-POHAHGRESA-N
MW265.31 g/mol
LogP1.12
Rot. Bonds6

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

(Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid (PubChem CID 114393986) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
PubChem CID114393986
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCC/C(=C/Cn1ncc(N(C)CC)cc1=O)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-4-10(13(18)19)6-7-16-12(17)8-11(9-14-16)15(3)5-2/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/b10-6-
InChIKeyIYXBANXYACVRPC-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'}

Analyze (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid with MolForge

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Related Compounds

2-Ethyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 77100739
2-Ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77102290
2-Ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920867
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
Methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate
CID 104920875
2-Ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920876
2-Ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920884
2-Ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920889
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920891
2-Ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 106548414
2-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 113579310

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid (CID 114393986) is (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid is CC/C(=C/Cn1ncc(N(C)CC)cc1=O)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The InChIKey is IYXBANXYACVRPC-POHAHGRESA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-10(13(18)19)6-7-16-12(17)8-11(9-14-16)15(3)5-2/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/b10-6-.
What are the key properties of (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
(Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-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)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 114393986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).