ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate

C14H21N3O4 — CID 114396059

IUPACethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C14H21N3O4/c1-6-21-13(20)14(2,3)11(18)9-17-12(19)7-10(8-15-17)16(4)5/h7-8H,6,9H2,1-5H3
InChIKeyRWJBOODWMQNSPF-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.47
Rot. Bonds6

About ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate

ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate (PubChem CID 114396059) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate
PubChem CID114396059
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C14H21N3O4/c1-6-21-13(20)14(2,3)11(18)9-17-12(19)7-10(8-15-17)16(4)5/h7-8H,6,9H2,1-5H3
InChIKeyRWJBOODWMQNSPF-UHFFFAOYSA-N
XLogP0.47
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.47
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-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate (CID 114396059) is ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)Cn1ncc(N(C)C)cc1=O.
What is the InChIKey of ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate?
The InChIKey is RWJBOODWMQNSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-6-21-13(20)14(2,3)11(18)9-17-12(19)7-10(8-15-17)16(4)5/h7-8H,6,9H2,1-5H3.
What are the key properties of ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate?
ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate has a molecular weight of 295.34 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 114396059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).