5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid

C11H13N7O7S — CID 23037854

IUPAC5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)nc(OC)n1
InChIInChI=1S/C11H13N7O7S/c1-18-6(5(4-12-18)7(19)20)26(22,23)17-9(21)13-8-14-10(24-2)16-11(15-8)25-3/h4H,1-3H3,(H,19,20)(H2,13,14,15,16,17,21)
InChIKeyXWGGYRZGVJNUKB-UHFFFAOYSA-N
MW387.33 g/mol
LogP-1.17
Rot. Bonds6

About 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid

5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 23037854) has the molecular formula C11H13N7O7S and a molecular weight of 387.33 g/mol. Its IUPAC name is 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID23037854
Molecular FormulaC11H13N7O7S
Molecular Weight387.33 g/mol
Exact Mass387.06
IUPAC Name5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)nc(OC)n1
InChIInChI=1S/C11H13N7O7S/c1-18-6(5(4-12-18)7(19)20)26(22,23)17-9(21)13-8-14-10(24-2)16-11(15-8)25-3/h4H,1-3H3,(H,19,20)(H2,13,14,15,16,17,21)
InChIKeyXWGGYRZGVJNUKB-UHFFFAOYSA-N
XLogP-1.17
TPSA187.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid (CID 23037854) is 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid is COc1nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)nc(OC)n1.
What is the InChIKey of 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is XWGGYRZGVJNUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O7S/c1-18-6(5(4-12-18)7(19)20)26(22,23)17-9(21)13-8-14-10(24-2)16-11(15-8)25-3/h4H,1-3H3,(H,19,20)(H2,13,14,15,16,17,21).
What are the key properties of 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 387.33 g/mol, XLogP of -1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 23037854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).