(2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid

C22H20F3N3O4S — CID 66770645

About (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid (PubChem CID 66770645) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 66770645
• Molecular Formula: C22H20F3N3O4S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.11
• IUPAC Name: (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)O)n(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C22H20F3N3O4S/c1-14-11-20(28(26-14)16-9-7-15(8-10-16)22(23,24)25)27-13-18(12-19(27)21(29)30)33(31,32)17-5-3-2-4-6-17/h2-11,18-19H,12-13H2,1H3,(H,29,30)/t18-,19+/m1/s1
• InChIKey: KJXOTTFPWKDHKV-MOPGFXCFSA-N
• XLogP: 3.71
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid (CID 66770645) is (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid is Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)O)n(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is KJXOTTFPWKDHKV-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-14-11-20(28(26-14)16-9-7-15(8-10-16)22(23,24)25)27-13-18(12-19(27)21(29)30)33(31,32)17-5-3-2-4-6-17/h2-11,18-19H,12-13H2,1H3,(H,29,30)/t18-,19+/m1/s1.

What are the key properties of (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66770645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).