6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid

C9H13N3O2S — CID 63959161

IUPAC6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid
SMILESCSCCCNc1ccc(C(=O)O)nn1
InChIInChI=1S/C9H13N3O2S/c1-15-6-2-5-10-8-4-3-7(9(13)14)11-12-8/h3-4H,2,5-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyFMPTZKCVVJVPEG-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.34
Rot. Bonds6

About 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid

6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid (PubChem CID 63959161) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid
PubChem CID63959161
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid
SMILESCSCCCNc1ccc(C(=O)O)nn1
InChIInChI=1S/C9H13N3O2S/c1-15-6-2-5-10-8-4-3-7(9(13)14)11-12-8/h3-4H,2,5-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyFMPTZKCVVJVPEG-UHFFFAOYSA-N
XLogP1.34
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxypropylamino)pyridazine-3-carboxylic acid
CID 62487995
6-(2-hydroxyethylamino)pyridazine-3-carboxylic acid
CID 62487295
6-(hex-5-ynylamino)pyridazine-3-carboxylic acid
CID 106213762
6-(3-pyrrolidin-1-ylpropylamino)pyridazine-3-carboxylic acid
CID 55135442
3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid
CID 63958515
6-(2-phenylethylamino)pyridazine-3-carboxylic acid
CID 10332018
6-[2-[ethyl(methyl)amino]ethylamino]pyridazine-3-carboxylic acid
CID 62634269
6-(3-ethylsulfanylpropylamino)-N-methylpyridazine-3-carboxamide
CID 114248384
3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid
CID 80516931
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid
CID 114139063
6-[[2-(tert-butylamino)-2-oxoethyl]amino]pyridazine-3-carboxylic acid
CID 115356492
methyl 6-(butylamino)pyridazine-3-carboxylate
CID 24820196

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid?
The IUPAC name of 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid (CID 63959161) is 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid is CSCCCNc1ccc(C(=O)O)nn1.
What is the InChIKey of 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid?
The InChIKey is FMPTZKCVVJVPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-15-6-2-5-10-8-4-3-7(9(13)14)11-12-8/h3-4H,2,5-6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid?
6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid is sourced from PubChem (CID 63959161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).