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

C12H20N4O5S — CID 13364390

IUPACethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C(=O)OCC)cnn1C
InChIInChI=1S/C12H20N4O5S/c1-4-6-7-13-12(18)15-22(19,20)10-9(8-14-16(10)3)11(17)21-5-2/h8H,4-7H2,1-3H3,(H2,13,15,18)
InChIKeyFNTRQJLSBYZQDG-UHFFFAOYSA-N
MW332.38 g/mol
LogP0.38
Rot. Bonds7

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

ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate (PubChem CID 13364390) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate
PubChem CID13364390
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Nameethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C(=O)OCC)cnn1C
InChIInChI=1S/C12H20N4O5S/c1-4-6-7-13-12(18)15-22(19,20)10-9(8-14-16(10)3)11(17)21-5-2/h8H,4-7H2,1-3H3,(H2,13,15,18)
InChIKeyFNTRQJLSBYZQDG-UHFFFAOYSA-N
XLogP0.38
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate (CID 13364390) is ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate is CCCCNC(=O)NS(=O)(=O)c1c(C(=O)OCC)cnn1C.
What is the InChIKey of ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is FNTRQJLSBYZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5S/c1-4-6-7-13-12(18)15-22(19,20)10-9(8-14-16(10)3)11(17)21-5-2/h8H,4-7H2,1-3H3,(H2,13,15,18).
What are the key properties of ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate?
ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 13364390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).