3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid

C11H15N3O3S — CID 117102980

IUPAC3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid
SMILESCSc1nnc(NCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C11H15N3O3S/c1-18-10-8(11(15)16)5-9(13-14-10)12-6-7-3-2-4-17-7/h5,7H,2-4,6H2,1H3,(H,12,13)(H,15,16)
InChIKeyAHKPPKZVUISOBA-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.49
Rot. Bonds5

About 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid

3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid (PubChem CID 117102980) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid
PubChem CID117102980
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid
SMILESCSc1nnc(NCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C11H15N3O3S/c1-18-10-8(11(15)16)5-9(13-14-10)12-6-7-3-2-4-17-7/h5,7H,2-4,6H2,1H3,(H,12,13)(H,15,16)
InChIKeyAHKPPKZVUISOBA-UHFFFAOYSA-N
XLogP1.49
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(oxolan-2-ylmethylamino)-N-propylpyridazine-3-carboxamide
CID 109109214
N-(2-methylpropyl)-6-(oxolan-2-ylmethylamino)pyridazine-3-carboxamide
CID 109111164
N-(3,5-dimethylphenyl)-6-(oxolan-2-ylmethylamino)pyridazine-3-carboxamide
CID 109114879
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
3,4-difluoro-N-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]benzamide
CID 113039818
6-(oxan-2-ylmethylamino)pyridazine-3-carboxamide
CID 79099568
5-[[(2S)-oxolan-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 166243247
N-cyclohexyl-6-(oxolan-2-ylmethylamino)pyridazine-3-carboxamide
CID 109112983
N-methyl-6-(oxolan-2-ylmethylamino)-N-phenylpyridazine-3-carboxamide
CID 109114873
N-(2-methoxyethyl)-6-(oxolan-2-ylmethylamino)pyridazine-3-carboxamide
CID 109113900
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63187467
6-[[(2S)-oxolan-2-yl]methylamino]pyridine-2-carboxylic acid
CID 94378458

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid?
The IUPAC name of 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid (CID 117102980) is 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid is CSc1nnc(NCC2CCCO2)cc1C(=O)O.
What is the InChIKey of 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid?
The InChIKey is AHKPPKZVUISOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-18-10-8(11(15)16)5-9(13-14-10)12-6-7-3-2-4-17-7/h5,7H,2-4,6H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid?
3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyridazine-4-carboxylic acid is sourced from PubChem (CID 117102980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).