3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid

C17H15ClN4O4S — CID 46918885

IUPAC3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(CCC(=O)O)nn2-c2ccc(Cl)nn2)cc1
InChIInChI=1S/C17H15ClN4O4S/c1-27(25,26)13-5-2-11(3-6-13)14-10-12(4-9-17(23)24)21-22(14)16-8-7-15(18)19-20-16/h2-3,5-8,10H,4,9H2,1H3,(H,23,24)
InChIKeyZRSOURNEYKKRNL-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.40
Rot. Bonds6

About 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid

3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 46918885) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID46918885
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC Name3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(CCC(=O)O)nn2-c2ccc(Cl)nn2)cc1
InChIInChI=1S/C17H15ClN4O4S/c1-27(25,26)13-5-2-11(3-6-13)14-10-12(4-9-17(23)24)21-22(14)16-8-7-15(18)19-20-16/h2-3,5-8,10H,4,9H2,1H3,(H,23,24)
InChIKeyZRSOURNEYKKRNL-UHFFFAOYSA-N
XLogP2.40
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid (CID 46918885) is 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid is CS(=O)(=O)c1ccc(-c2cc(CCC(=O)O)nn2-c2ccc(Cl)nn2)cc1.
What is the InChIKey of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is ZRSOURNEYKKRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c1-27(25,26)13-5-2-11(3-6-13)14-10-12(4-9-17(23)24)21-22(14)16-8-7-15(18)19-20-16/h2-3,5-8,10H,4,9H2,1H3,(H,23,24).
What are the key properties of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid?
3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 406.85 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 46918885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).