1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate

C12H9N2O5S- — CID 86658658

IUPAC1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2nc(C(=O)[O-])ccc2=O)cc1
InChIInChI=1S/C12H10N2O5S/c1-20(18,19)9-4-2-8(3-5-9)14-11(15)7-6-10(13-14)12(16)17/h2-7H,1H3,(H,16,17)/p-1
InChIKeyQFXATPBFVQCVFJ-UHFFFAOYSA-M
MW293.28 g/mol
LogP-1.00
Rot. Bonds3

About 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate

1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 86658658) has the molecular formula C12H9N2O5S- and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID86658658
Molecular FormulaC12H9N2O5S-
Molecular Weight293.28 g/mol
Exact Mass293.02
IUPAC Name1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2nc(C(=O)[O-])ccc2=O)cc1
InChIInChI=1S/C12H10N2O5S/c1-20(18,19)9-4-2-8(3-5-9)14-11(15)7-6-10(13-14)12(16)17/h2-7H,1H3,(H,16,17)/p-1
InChIKeyQFXATPBFVQCVFJ-UHFFFAOYSA-M
XLogP-1.00
TPSA109.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 28603373
1-(4-methylsulfonylphenyl)-3-phenylpyrazole-5-carboxylic acid
CID 91871448
6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 16771713
2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one
CID 58234904
2-(4-fluorophenyl)-6-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]pyridazin-3-one
CID 55630322
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 10523251
5-methyl-1-(4-methylsulfonylphenyl)pyrazole
CID 174605687
1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone
CID 54443701
5-bromo-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-amine
CID 103099058
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
CID 91871967
3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazol-5-amine
CID 91872028
2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one
CID 137413295

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate (CID 86658658) is 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate is CS(=O)(=O)c1ccc(-n2nc(C(=O)[O-])ccc2=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is QFXATPBFVQCVFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O5S/c1-20(18,19)9-4-2-8(3-5-9)14-11(15)7-6-10(13-14)12(16)17/h2-7H,1H3,(H,16,17)/p-1.
What are the key properties of 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate?
1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 293.28 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 86658658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).