ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate

C19H18N2O6S — CID 144807892

IUPACethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2S(=O)(=O)C2=CCCC=C2)cc(O)c1=O
InChIInChI=1S/C19H18N2O6S/c1-2-27-19(24)17-18(23)15(22)12-21(20-17)14-10-6-7-11-16(14)28(25,26)13-8-4-3-5-9-13/h4,6-12,22H,2-3,5H2,1H3
InChIKeyARTYSVWEQIAQCZ-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.12
Rot. Bonds5

About ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate

ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate (PubChem CID 144807892) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate
PubChem CID144807892
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Nameethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2S(=O)(=O)C2=CCCC=C2)cc(O)c1=O
InChIInChI=1S/C19H18N2O6S/c1-2-27-19(24)17-18(23)15(22)12-21(20-17)14-10-6-7-11-16(14)28(25,26)13-8-4-3-5-9-13/h4,6-12,22H,2-3,5H2,1H3
InChIKeyARTYSVWEQIAQCZ-UHFFFAOYSA-N
XLogP2.12
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate (CID 144807892) is ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2S(=O)(=O)C2=CCCC=C2)cc(O)c1=O.
What is the InChIKey of ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate?
The InChIKey is ARTYSVWEQIAQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-2-27-19(24)17-18(23)15(22)12-21(20-17)14-10-6-7-11-16(14)28(25,26)13-8-4-3-5-9-13/h4,6-12,22H,2-3,5H2,1H3.
What are the key properties of ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate?
ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyclohexa-1,5-dien-1-ylsulfonylphenyl)-5-hydroxy-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 144807892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).