1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C12H19N3O5S — CID 79611508

IUPAC1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CN2N=C(C(=O)O)CCC2=O)C1
InChIInChI=1S/C12H19N3O5S/c1-21(19,20)14-6-2-3-9(7-14)8-15-11(16)5-4-10(13-15)12(17)18/h9H,2-8H2,1H3,(H,17,18)
InChIKeyDIIQQOOIXDQFBV-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.28
Rot. Bonds4

About 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 79611508) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID79611508
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CN2N=C(C(=O)O)CCC2=O)C1
InChIInChI=1S/C12H19N3O5S/c1-21(19,20)14-6-2-3-9(7-14)8-15-11(16)5-4-10(13-15)12(17)18/h9H,2-8H2,1H3,(H,17,18)
InChIKeyDIIQQOOIXDQFBV-UHFFFAOYSA-N
XLogP-0.28
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
5-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-one
CID 79623267
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-yl]ethanone
CID 79610693
3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione
CID 79619740
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-ol
CID 116799380

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 79611508) is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is CS(=O)(=O)N1CCCC(CN2N=C(C(=O)O)CCC2=O)C1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is DIIQQOOIXDQFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-21(19,20)14-6-2-3-9(7-14)8-15-11(16)5-4-10(13-15)12(17)18/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 79611508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).