methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate

C11H17ClN4O5S — CID 126740780

IUPACmethyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C(=O)OC)c(Cl)nn1C
InChIInChI=1S/C11H17ClN4O5S/c1-4-5-6-13-11(18)15-22(19,20)9-7(10(17)21-3)8(12)14-16(9)2/h4-6H2,1-3H3,(H2,13,15,18)
InChIKeyMWZQNTKQPPRYPU-UHFFFAOYSA-N
MW352.80 g/mol
LogP0.65
Rot. Bonds6

About methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate

methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate (PubChem CID 126740780) has the molecular formula C11H17ClN4O5S and a molecular weight of 352.80 g/mol. Its IUPAC name is methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate
PubChem CID126740780
Molecular FormulaC11H17ClN4O5S
Molecular Weight352.80 g/mol
Exact Mass352.06
IUPAC Namemethyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C(=O)OC)c(Cl)nn1C
InChIInChI=1S/C11H17ClN4O5S/c1-4-5-6-13-11(18)15-22(19,20)9-7(10(17)21-3)8(12)14-16(9)2/h4-6H2,1-3H3,(H2,13,15,18)
InChIKeyMWZQNTKQPPRYPU-UHFFFAOYSA-N
XLogP0.65
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 50.65
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)-3-chloro-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate (CID 126740780) is methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate is CCCCNC(=O)NS(=O)(=O)c1c(C(=O)OC)c(Cl)nn1C.
What is the InChIKey of methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate?
The InChIKey is MWZQNTKQPPRYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O5S/c1-4-5-6-13-11(18)15-22(19,20)9-7(10(17)21-3)8(12)14-16(9)2/h4-6H2,1-3H3,(H2,13,15,18).
What are the key properties of methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate?
methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate has a molecular weight of 352.80 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 126740780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).