5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid

C15H11ClN4O4S — CID 71697878

IUPAC5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C15H11ClN4O4S/c1-25(23,24)14-7-6-13(17-18-14)20-12(8-11(19-20)15(21)22)9-2-4-10(16)5-3-9/h2-8H,1H3,(H,21,22)
InChIKeyDUPAAXIXYAEYMR-UHFFFAOYSA-N
MW378.80 g/mol
LogP2.08
Rot. Bonds4

About 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid

5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid (PubChem CID 71697878) has the molecular formula C15H11ClN4O4S and a molecular weight of 378.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid
PubChem CID71697878
Molecular FormulaC15H11ClN4O4S
Molecular Weight378.80 g/mol
Exact Mass378.02
IUPAC Name5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C15H11ClN4O4S/c1-25(23,24)14-7-6-13(17-18-14)20-12(8-11(19-20)15(21)22)9-2-4-10(16)5-3-9/h2-8H,1H3,(H,21,22)
InChIKeyDUPAAXIXYAEYMR-UHFFFAOYSA-N
XLogP2.08
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid (CID 71697878) is 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid is CS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid?
The InChIKey is DUPAAXIXYAEYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4S/c1-25(23,24)14-7-6-13(17-18-14)20-12(8-11(19-20)15(21)22)9-2-4-10(16)5-3-9/h2-8H,1H3,(H,21,22).
What are the key properties of 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid?
5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid has a molecular weight of 378.80 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 71697878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).