3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C11H12N4O4S — CID 116786421

IUPAC3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1cccnn1
InChIInChI=1S/C11H12N4O4S/c1-6-9(11(16)17)13-7(2)10(6)20(18,19)15-8-4-3-5-12-14-8/h3-5,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyKHLYLRSWRFVRMU-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.92
Rot. Bonds4

About 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 116786421) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID116786421
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1cccnn1
InChIInChI=1S/C11H12N4O4S/c1-6-9(11(16)17)13-7(2)10(6)20(18,19)15-8-4-3-5-12-14-8/h3-5,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyKHLYLRSWRFVRMU-UHFFFAOYSA-N
XLogP0.92
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 116786421) is 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)Nc1cccnn1.
What is the InChIKey of 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is KHLYLRSWRFVRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-6-9(11(16)17)13-7(2)10(6)20(18,19)15-8-4-3-5-12-14-8/h3-5,13H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(pyridazin-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 116786421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).