[2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C17H20N2O4 — CID 7211229

IUPAC[2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)C2=NNC(=O)CC2)c1
InChIInChI=1S/C17H20N2O4/c1-3-11-5-6-12(4-2)13(9-11)15(20)10-23-17(22)14-7-8-16(21)19-18-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,21)
InChIKeyIUAPSIRQASMBQL-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.80
Rot. Bonds6

About [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7211229) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7211229
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)C2=NNC(=O)CC2)c1
InChIInChI=1S/C17H20N2O4/c1-3-11-5-6-12(4-2)13(9-11)15(20)10-23-17(22)14-7-8-16(21)19-18-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,21)
InChIKeyIUAPSIRQASMBQL-UHFFFAOYSA-N
XLogP1.80
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7211229) is [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CCc1ccc(CC)c(C(=O)COC(=O)C2=NNC(=O)CC2)c1.
What is the InChIKey of [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is IUAPSIRQASMBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-11-5-6-12(4-2)13(9-11)15(20)10-23-17(22)14-7-8-16(21)19-18-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7211229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).