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

C13H17N7O6S — CID 13314776

IUPACmethyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2)c(C)nn1C
InChIInChI=1S/C13H17N7O6S/c1-6-9(8(10(21)25-4)20(3)18-6)27(23,24)19-12(22)16-11-14-7(2)15-13(17-11)26-5/h1-5H3,(H2,14,15,16,17,19,22)
InChIKeyJODLVPICEBXFLC-UHFFFAOYSA-N
MW399.39 g/mol
LogP-0.47
Rot. Bonds5

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

methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 13314776) has the molecular formula C13H17N7O6S and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID13314776
Molecular FormulaC13H17N7O6S
Molecular Weight399.39 g/mol
Exact Mass399.10
IUPAC Namemethyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2)c(C)nn1C
InChIInChI=1S/C13H17N7O6S/c1-6-9(8(10(21)25-4)20(3)18-6)27(23,24)19-12(22)16-11-14-7(2)15-13(17-11)26-5/h1-5H3,(H2,14,15,16,17,19,22)
InChIKeyJODLVPICEBXFLC-UHFFFAOYSA-N
XLogP-0.47
TPSA167.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (CID 13314776) is methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2)c(C)nn1C.
What is the InChIKey of methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is JODLVPICEBXFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O6S/c1-6-9(8(10(21)25-4)20(3)18-6)27(23,24)19-12(22)16-11-14-7(2)15-13(17-11)26-5/h1-5H3,(H2,14,15,16,17,19,22).
What are the key properties of methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 399.39 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 13314776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).