methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate

C13H17N7O7S — CID 13342697

IUPACmethyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(OC)nc(OC)n2)c(C)nn1C
InChIInChI=1S/C13H17N7O7S/c1-6-8(7(9(21)25-3)20(2)18-6)28(23,24)19-11(22)14-10-15-12(26-4)17-13(16-10)27-5/h1-5H3,(H2,14,15,16,17,19,22)
InChIKeyJSWXOXFHXBODGO-UHFFFAOYSA-N
MW415.39 g/mol
LogP-0.77
Rot. Bonds6

About methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 13342697) has the molecular formula C13H17N7O7S and a molecular weight of 415.39 g/mol. Its IUPAC name is methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID13342697
Molecular FormulaC13H17N7O7S
Molecular Weight415.39 g/mol
Exact Mass415.09
IUPAC Namemethyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(OC)nc(OC)n2)c(C)nn1C
InChIInChI=1S/C13H17N7O7S/c1-6-8(7(9(21)25-3)20(2)18-6)28(23,24)19-11(22)14-10-15-12(26-4)17-13(16-10)27-5/h1-5H3,(H2,14,15,16,17,19,22)
InChIKeyJSWXOXFHXBODGO-UHFFFAOYSA-N
XLogP-0.77
TPSA176.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (CID 13342697) is methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(OC)nc(OC)n2)c(C)nn1C.
What is the InChIKey of methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is JSWXOXFHXBODGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O7S/c1-6-8(7(9(21)25-3)20(2)18-6)28(23,24)19-11(22)14-10-15-12(26-4)17-13(16-10)27-5/h1-5H3,(H2,14,15,16,17,19,22).
What are the key properties of methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 415.39 g/mol, XLogP of -0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 13342697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).