methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate

C11H18N4O5S — CID 22167578

IUPACmethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C(=O)OC)cnn1C
InChIInChI=1S/C11H18N4O5S/c1-4-5-6-12-11(17)14-21(18,19)9-8(10(16)20-3)7-13-15(9)2/h7H,4-6H2,1-3H3,(H2,12,14,17)
InChIKeyGDCJVGNBAXFXMI-UHFFFAOYSA-N
MW318.36 g/mol
LogP-0.01
Rot. Bonds6

About methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate

methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate (PubChem CID 22167578) has the molecular formula C11H18N4O5S and a molecular weight of 318.36 g/mol. Its IUPAC name is methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate
PubChem CID22167578
Molecular FormulaC11H18N4O5S
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Namemethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C(=O)OC)cnn1C
InChIInChI=1S/C11H18N4O5S/c1-4-5-6-12-11(17)14-21(18,19)9-8(10(16)20-3)7-13-15(9)2/h7H,4-6H2,1-3H3,(H2,12,14,17)
InChIKeyGDCJVGNBAXFXMI-UHFFFAOYSA-N
XLogP-0.01
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate (CID 22167578) is methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate is CCCCNC(=O)NS(=O)(=O)c1c(C(=O)OC)cnn1C.
What is the InChIKey of methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is GDCJVGNBAXFXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5S/c1-4-5-6-12-11(17)14-21(18,19)9-8(10(16)20-3)7-13-15(9)2/h7H,4-6H2,1-3H3,(H2,12,14,17).
What are the key properties of methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate?
methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 318.36 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 22167578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).