3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid

C25H25F3N4O10S2 — CID 71572413

About 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid

3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid (PubChem CID 71572413) has the molecular formula C25H25F3N4O10S2 and a molecular weight of 662.62 g/mol. Its IUPAC name is 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid
• PubChem CID: 71572413
• Molecular Formula: C25H25F3N4O10S2
• Molecular Weight: 662.62 g/mol
• Exact Mass: 662.10
• IUPAC Name: 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C(O)(CC(=O)O)CC(=O)NCCS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C25H25F3N4O10S2/c1-15-2-4-16(5-3-15)19-12-20(25(26,27)28)30-32(19)17-6-8-18(9-7-17)44(41,42)31-23(36)24(37,14-22(34)35)13-21(33)29-10-11-43(38,39)40/h2-9,12,37H,10-11,13-14H2,1H3,(H,29,33)(H,31,36)(H,34,35)(H,38,39,40)
• InChIKey: DWXNLOFXKPQYMZ-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 222.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.62
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid?

The IUPAC name of 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid (CID 71572413) is 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid.

What is the SMILES notation for 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid?

The canonical SMILES for 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C(O)(CC(=O)O)CC(=O)NCCS(=O)(=O)O)cc2)cc1.

What is the InChIKey of 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid?

The InChIKey is DWXNLOFXKPQYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O10S2/c1-15-2-4-16(5-3-15)19-12-20(25(26,27)28)30-32(19)17-6-8-18(9-7-17)44(41,42)31-23(36)24(37,14-22(34)35)13-21(33)29-10-11-43(38,39)40/h2-9,12,37H,10-11,13-14H2,1H3,(H,29,33)(H,31,36)(H,34,35)(H,38,39,40).

What are the key properties of 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid?

3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid has a molecular weight of 662.62 g/mol, XLogP of 1.27, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid is sourced from PubChem (CID 71572413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).