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

C17H20N2O4 — CID 7211440

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)C2=NNC(=O)CC2)cc1
InChIInChI=1S/C17H20N2O4/c1-2-3-4-12-5-7-13(8-6-12)15(20)11-23-17(22)14-9-10-16(21)19-18-14/h5-8H,2-4,9-11H2,1H3,(H,19,21)
InChIKeyFISQCPCEDSQNQG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.02
Rot. Bonds7

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

[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7211440) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7211440
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)C2=NNC(=O)CC2)cc1
InChIInChI=1S/C17H20N2O4/c1-2-3-4-12-5-7-13(8-6-12)15(20)11-23-17(22)14-9-10-16(21)19-18-14/h5-8H,2-4,9-11H2,1H3,(H,19,21)
InChIKeyFISQCPCEDSQNQG-UHFFFAOYSA-N
XLogP2.02
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-butylbenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814673
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
(3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203153
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203218
[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 55310829
[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
CID 166212804
[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18104068
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 4545690
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 4991225
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211228
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
[2-(4-butylphenyl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839940

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7211440) is [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CCCCc1ccc(C(=O)COC(=O)C2=NNC(=O)CC2)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is FISQCPCEDSQNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-3-4-12-5-7-13(8-6-12)15(20)11-23-17(22)14-9-10-16(21)19-18-14/h5-8H,2-4,9-11H2,1H3,(H,19,21).
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7211440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).