4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid

C12H17N3O3 — CID 104920891

IUPAC4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
SMILESCCN(C)c1cnn(CC(C)=CC(=O)O)c(=O)c1
InChIInChI=1S/C12H17N3O3/c1-4-14(3)10-6-11(16)15(13-7-10)8-9(2)5-12(17)18/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyIPXHWGLAAQDHRD-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.73
Rot. Bonds5

About 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid

4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 104920891) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
PubChem CID104920891
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
SMILESCCN(C)c1cnn(CC(C)=CC(=O)O)c(=O)c1
InChIInChI=1S/C12H17N3O3/c1-4-14(3)10-6-11(16)15(13-7-10)8-9(2)5-12(17)18/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyIPXHWGLAAQDHRD-UHFFFAOYSA-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-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]acetamide
CID 114397031
5-[ethyl(methyl)amino]-2-(4-oxopentyl)pyridazin-3-one
CID 114396211
ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 114396186
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114396212
5-[ethyl(methyl)amino]-2-(4-hydroxybutyl)pyridazin-3-one
CID 114396533
2-(4-bromobutyl)-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114394326
2-amino-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanamide
CID 114394012
N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide
CID 114395821
3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanethioamide
CID 114395814
2-[4-[2-aminoethyl(methyl)amino]-6-oxopyridazin-1-yl]acetamide
CID 103223387
2-[2-(tert-butylamino)ethyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114394839
5-[ethyl(methyl)amino]-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
CID 114399054

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid (CID 104920891) is 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid is CCN(C)c1cnn(CC(C)=CC(=O)O)c(=O)c1.
What is the InChIKey of 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is IPXHWGLAAQDHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-14(3)10-6-11(16)15(13-7-10)8-9(2)5-12(17)18/h5-7H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-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 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 104920891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).