4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide

C17H22BrN5O4S — CID 13224121

IUPAC4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)n2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C17H22BrN5O4S/c1-4-5-10-19-16(24)22-28(26,27)14-8-6-13(7-9-14)20-17(25)23-12(3)15(18)11(2)21-23/h6-9H,4-5,10H2,1-3H3,(H,20,25)(H2,19,22,24)
InChIKeyUIWDKGCJQBPCJJ-UHFFFAOYSA-N
MW472.37 g/mol
LogP3.13
Rot. Bonds6

About 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide

4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide (PubChem CID 13224121) has the molecular formula C17H22BrN5O4S and a molecular weight of 472.37 g/mol. Its IUPAC name is 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide
PubChem CID13224121
Molecular FormulaC17H22BrN5O4S
Molecular Weight472.37 g/mol
Exact Mass471.06
IUPAC Name4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)n2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C17H22BrN5O4S/c1-4-5-10-19-16(24)22-28(26,27)14-8-6-13(7-9-14)20-17(25)23-12(3)15(18)11(2)21-23/h6-9H,4-5,10H2,1-3H3,(H,20,25)(H2,19,22,24)
InChIKeyUIWDKGCJQBPCJJ-UHFFFAOYSA-N
XLogP3.13
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide?
The IUPAC name of 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide (CID 13224121) is 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide?
The canonical SMILES for 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide is CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)n2nc(C)c(Br)c2C)cc1.
What is the InChIKey of 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide?
The InChIKey is UIWDKGCJQBPCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O4S/c1-4-5-10-19-16(24)22-28(26,27)14-8-6-13(7-9-14)20-17(25)23-12(3)15(18)11(2)21-23/h6-9H,4-5,10H2,1-3H3,(H,20,25)(H2,19,22,24).
What are the key properties of 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide?
4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide has a molecular weight of 472.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide is sourced from PubChem (CID 13224121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).