methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate

C10H15N3O3S — CID 115631415

IUPACmethyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(NCCCS(C)=O)nn1
InChIInChI=1S/C10H15N3O3S/c1-16-10(14)8-4-5-9(13-12-8)11-6-3-7-17(2)15/h4-5H,3,6-7H2,1-2H3,(H,11,13)
InChIKeyONDWBWLPAFBUSC-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.44
Rot. Bonds6

About methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate

methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate (PubChem CID 115631415) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate
PubChem CID115631415
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Namemethyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(NCCCS(C)=O)nn1
InChIInChI=1S/C10H15N3O3S/c1-16-10(14)8-4-5-9(13-12-8)11-6-3-7-17(2)15/h4-5H,3,6-7H2,1-2H3,(H,11,13)
InChIKeyONDWBWLPAFBUSC-UHFFFAOYSA-N
XLogP0.44
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(butylamino)pyridazine-3-carboxylate
CID 24820196
methyl 6-(hexylamino)pyridazine-3-carboxylate
CID 60980718
methyl 6-[3-(dimethylamino)propylamino]pyridazine-3-carboxylate
CID 60792902
methyl 6-[3-(diethylamino)propylamino]pyridazine-3-carboxylate
CID 60792604
methyl 6-[[3-(methylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate
CID 60968294
methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate
CID 115609127
methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate
CID 115657520
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
methyl 6-[2-(2-methylpropoxy)ethylamino]pyridazine-3-carboxylate
CID 115586284
methyl 6-[(2-methoxy-2-methylpropyl)amino]pyridazine-3-carboxylate
CID 113244113
methyl 6-(prop-2-enylamino)pyridazine-3-carboxylate
CID 60980581
methyl 6-(2,2-dimethoxyethylamino)pyridazine-3-carboxylate
CID 107390127

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate (CID 115631415) is methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate is COC(=O)c1ccc(NCCCS(C)=O)nn1.
What is the InChIKey of methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate?
The InChIKey is ONDWBWLPAFBUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-16-10(14)8-4-5-9(13-12-8)11-6-3-7-17(2)15/h4-5H,3,6-7H2,1-2H3,(H,11,13).
What are the key properties of methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate?
methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate has a molecular weight of 257.31 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate is sourced from PubChem (CID 115631415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).