ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate

C14H21N3O4 — CID 114396270

IUPACethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
SMILESCCCN(C)c1cnn(CC(=O)CC(=O)OCC)c(=O)c1
InChIInChI=1S/C14H21N3O4/c1-4-6-16(3)11-7-13(19)17(15-9-11)10-12(18)8-14(20)21-5-2/h7,9H,4-6,8,10H2,1-3H3
InChIKeyJDPDTOZADADWQW-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.61
Rot. Bonds8

About ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate

ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate (PubChem CID 114396270) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
PubChem CID114396270
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
SMILESCCCN(C)c1cnn(CC(=O)CC(=O)OCC)c(=O)c1
InChIInChI=1S/C14H21N3O4/c1-4-6-16(3)11-7-13(19)17(15-9-11)10-12(18)8-14(20)21-5-2/h7,9H,4-6,8,10H2,1-3H3
InChIKeyJDPDTOZADADWQW-UHFFFAOYSA-N
XLogP0.61
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate (CID 114396270) is ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate is CCCN(C)c1cnn(CC(=O)CC(=O)OCC)c(=O)c1.
What is the InChIKey of ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate?
The InChIKey is JDPDTOZADADWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-6-16(3)11-7-13(19)17(15-9-11)10-12(18)8-14(20)21-5-2/h7,9H,4-6,8,10H2,1-3H3.
What are the key properties of ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate?
ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate has a molecular weight of 295.34 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 114396270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).