2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid

C23H19F3N2O3S — CID 10434386

About 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid

2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid (PubChem CID 10434386) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid
• PubChem CID: 10434386
• Molecular Formula: C23H19F3N2O3S
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.11
• IUPAC Name: 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)Sc1ccc2c(CC(=O)O)coc2c1
• InChI: InChI=1S/C23H19F3N2O3S/c1-13-20(11-28(27-13)17-5-3-16(4-6-17)23(24,25)26)14(2)32-18-7-8-19-15(9-22(29)30)12-31-21(19)10-18/h3-8,10-12,14H,9H2,1-2H3,(H,29,30)
• InChIKey: OHQGLSKJVCXYBI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 68.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid (CID 10434386) is 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)Sc1ccc2c(CC(=O)O)coc2c1.

What is the InChIKey of 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid?

The InChIKey is OHQGLSKJVCXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-13-20(11-28(27-13)17-5-3-16(4-6-17)23(24,25)26)14(2)32-18-7-8-19-15(9-22(29)30)12-31-21(19)10-18/h3-8,10-12,14H,9H2,1-2H3,(H,29,30).

What are the key properties of 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid?

2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid has a molecular weight of 460.48 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylsulfanyl]-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 10434386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).