2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C26H23F3N2O4 — CID 75204006

About 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 75204006) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 75204006
• Molecular Formula: C26H23F3N2O4
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.16
• IUPAC Name: 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: COc1cccc(-c2ccc(Oc3ccc(N4N=C(C(F)(F)F)CC4CC(=O)O)cc3)c(C)c2)c1
• InChI: InChI=1S/C26H23F3N2O4/c1-16-12-18(17-4-3-5-22(13-17)34-2)6-11-23(16)35-21-9-7-19(8-10-21)31-20(15-25(32)33)14-24(30-31)26(27,28)29/h3-13,20H,14-15H2,1-2H3,(H,32,33)
• InChIKey: BGRMUGLQQHGWBQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 75204006) is 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1cccc(-c2ccc(Oc3ccc(N4N=C(C(F)(F)F)CC4CC(=O)O)cc3)c(C)c2)c1.

What is the InChIKey of 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The InChIKey is BGRMUGLQQHGWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-16-12-18(17-4-3-5-22(13-17)34-2)6-11-23(16)35-21-9-7-19(8-10-21)31-20(15-25(32)33)14-24(30-31)26(27,28)29/h3-13,20H,14-15H2,1-2H3,(H,32,33).

What are the key properties of 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 484.47 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-(3-methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 75204006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).