3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid

C27H28N4O5S — CID 67462663

About 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid

3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid (PubChem CID 67462663) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid
• PubChem CID: 67462663
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid
• SMILES: CCc1[nH]n(-c2ccc(S(=O)(=O)N(CC)c3ccccc3)cn2)c(=O)c1Cc1cccc(C(=O)O)c1C
• InChI: InChI=1S/C27H28N4O5S/c1-4-24-23(16-19-10-9-13-22(18(19)3)27(33)34)26(32)31(29-24)25-15-14-21(17-28-25)37(35,36)30(5-2)20-11-7-6-8-12-20/h6-15,17,29H,4-5,16H2,1-3H3,(H,33,34)
• InChIKey: QBKUQKGNDSNMFY-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 125.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid?

The IUPAC name of 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid (CID 67462663) is 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid.

What is the SMILES notation for 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid?

The canonical SMILES for 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid is CCc1[nH]n(-c2ccc(S(=O)(=O)N(CC)c3ccccc3)cn2)c(=O)c1Cc1cccc(C(=O)O)c1C.

What is the InChIKey of 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid?

The InChIKey is QBKUQKGNDSNMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-4-24-23(16-19-10-9-13-22(18(19)3)27(33)34)26(32)31(29-24)25-15-14-21(17-28-25)37(35,36)30(5-2)20-11-7-6-8-12-20/h6-15,17,29H,4-5,16H2,1-3H3,(H,33,34).

What are the key properties of 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid?

3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid has a molecular weight of 520.61 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-ethyl-2-[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]-3-oxo-1H-pyrazol-4-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 67462663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).