1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

C22H20FN5O3S — CID 34645844

IUPAC1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCNS(=O)(=O)c1cccc(CNC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C22H20FN5O3S/c1-24-32(30,31)19-6-4-5-16(13-19)14-25-21(29)20-15-26-28(18-9-7-17(23)8-10-18)22(20)27-11-2-3-12-27/h2-13,15,24H,14H2,1H3,(H,25,29)
InChIKeyLDEMTRZZJBLAET-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.64
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 34645844) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID34645844
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCNS(=O)(=O)c1cccc(CNC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C22H20FN5O3S/c1-24-32(30,31)19-6-4-5-16(13-19)14-25-21(29)20-15-26-28(18-9-7-17(23)8-10-18)22(20)27-11-2-3-12-27/h2-13,15,24H,14H2,1H3,(H,25,29)
InChIKeyLDEMTRZZJBLAET-UHFFFAOYSA-N
XLogP2.64
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 34645844) is 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is CNS(=O)(=O)c1cccc(CNC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is LDEMTRZZJBLAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-24-32(30,31)19-6-4-5-16(13-19)14-25-21(29)20-15-26-28(18-9-7-17(23)8-10-18)22(20)27-11-2-3-12-27/h2-13,15,24H,14H2,1H3,(H,25,29).
What are the key properties of 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 34645844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).