1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C25H21F6N3O4S — CID 87142939

About 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 87142939) has the molecular formula C25H21F6N3O4S and a molecular weight of 573.52 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 87142939
• Molecular Formula: C25H21F6N3O4S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.12
• IUPAC Name: 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C2CC2)nn1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H21F6N3O4S/c26-24(27,28)15-7-9-16(10-8-15)34-22(12-19(32-34)14-5-6-14)33-13-17(11-20(33)23(35)36)39(37,38)21-4-2-1-3-18(21)25(29,30)31/h1-4,7-10,12,14,17,20H,5-6,11,13H2,(H,35,36)
• InChIKey: KMFTVTLGIKSYMJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 87142939) is 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C2CC2)nn1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is KMFTVTLGIKSYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O4S/c26-24(27,28)15-7-9-16(10-8-15)34-22(12-19(32-34)14-5-6-14)33-13-17(11-20(33)23(35)36)39(37,38)21-4-2-1-3-18(21)25(29,30)31/h1-4,7-10,12,14,17,20H,5-6,11,13H2,(H,35,36).

What are the key properties of 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 573.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87142939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).