N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide

C21H21FN6O3S — CID 38307243

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide (PubChem CID 38307243) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide.

Molecular Properties

• Compound Name: N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide
• PubChem CID: 38307243
• Molecular Formula: C21H21FN6O3S
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.14
• IUPAC Name: N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide
• SMILES: Cc1ccc(S(N)(=O)=O)cc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
• InChI: InChI=1S/C21H21FN6O3S/c1-13-4-9-16(32(25,30)31)11-17(13)21(29)26-10-2-3-19-18(12-23)20(24)28(27-19)15-7-5-14(22)6-8-15/h4-9,11H,2-3,10,24H2,1H3,(H,26,29)(H2,25,30,31)
• InChIKey: OTWYJZSKLSLOOR-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 156.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide?

The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide (CID 38307243) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide.

What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide?

The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide is Cc1ccc(S(N)(=O)=O)cc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.

What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide?

The InChIKey is OTWYJZSKLSLOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-13-4-9-16(32(25,30)31)11-17(13)21(29)26-10-2-3-19-18(12-23)20(24)28(27-19)15-7-5-14(22)6-8-15/h4-9,11H,2-3,10,24H2,1H3,(H,26,29)(H2,25,30,31).

What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide?

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide has a molecular weight of 456.50 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide is sourced from PubChem (CID 38307243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).