3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid

C33H33F3N4O6S — CID 66870497

About 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid

3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 66870497) has the molecular formula C33H33F3N4O6S and a molecular weight of 670.71 g/mol. Its IUPAC name is 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
• PubChem CID: 66870497
• Molecular Formula: C33H33F3N4O6S
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.21
• IUPAC Name: 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
• SMILES: CCCc1cc(C(=O)NC(CC(=O)O)Cc2ccccc2C(F)(F)F)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
• InChI: InChI=1S/C33H33F3N4O6S/c1-3-8-26-19-29(32(44)37-25(18-31(42)43)17-24-9-4-6-11-28(24)33(34,35)36)38-40(26)20-22-13-15-23(16-14-22)27-10-5-7-12-30(27)47(45,46)39-21(2)41/h4-7,9-16,19,25H,3,8,17-18,20H2,1-2H3,(H,37,44)(H,39,41)(H,42,43)
• InChIKey: NYHYZYHQYMPSRM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 147.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?

The IUPAC name of 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid (CID 66870497) is 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid.

What is the SMILES notation for 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?

The canonical SMILES for 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid is CCCc1cc(C(=O)NC(CC(=O)O)Cc2ccccc2C(F)(F)F)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.

What is the InChIKey of 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?

The InChIKey is NYHYZYHQYMPSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O6S/c1-3-8-26-19-29(32(44)37-25(18-31(42)43)17-24-9-4-6-11-28(24)33(34,35)36)38-40(26)20-22-13-15-23(16-14-22)27-10-5-7-12-30(27)47(45,46)39-21(2)41/h4-7,9-16,19,25H,3,8,17-18,20H2,1-2H3,(H,37,44)(H,39,41)(H,42,43).

What are the key properties of 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?

3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 670.71 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 66870497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).