N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C23H22FN5O3S — CID 46553077

IUPACN-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C23H22FN5O3S/c1-27(2)33(31,32)21-8-4-3-7-17(21)15-25-22(30)20-16-26-29(19-11-9-18(24)10-12-19)23(20)28-13-5-6-14-28/h3-14,16H,15H2,1-2H3,(H,25,30)
InChIKeyJHBYZLPNHWNIHN-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.98
Rot. Bonds7

About N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 46553077) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID46553077
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C23H22FN5O3S/c1-27(2)33(31,32)21-8-4-3-7-17(21)15-25-22(30)20-16-26-29(19-11-9-18(24)10-12-19)23(20)28-13-5-6-14-28/h3-14,16H,15H2,1-2H3,(H,25,30)
InChIKeyJHBYZLPNHWNIHN-UHFFFAOYSA-N
XLogP2.98
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 46553077) is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is JHBYZLPNHWNIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-27(2)33(31,32)21-8-4-3-7-17(21)15-25-22(30)20-16-26-29(19-11-9-18(24)10-12-19)23(20)28-13-5-6-14-28/h3-14,16H,15H2,1-2H3,(H,25,30).
What are the key properties of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 46553077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).