3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid

C24H25F3N2O3 — CID 10343520

About 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid

3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid (PubChem CID 10343520) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
• PubChem CID: 10343520
• Molecular Formula: C24H25F3N2O3
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.18
• IUPAC Name: 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OCC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
• InChI: InChI=1S/C24H25F3N2O3/c1-15-12-21(10-4-18(15)5-11-23(30)31)32-14-16(2)22-13-29(28-17(22)3)20-8-6-19(7-9-20)24(25,26)27/h4,6-10,12-13,16H,5,11,14H2,1-3H3,(H,30,31)
• InChIKey: BNUZDTRDDLQYKL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid (CID 10343520) is 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid is Cc1cc(OCC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O.

What is the InChIKey of 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid?

The InChIKey is BNUZDTRDDLQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-15-12-21(10-4-18(15)5-11-23(30)31)32-14-16(2)22-13-29(28-17(22)3)20-8-6-19(7-9-20)24(25,26)27/h4,6-10,12-13,16H,5,11,14H2,1-3H3,(H,30,31).

What are the key properties of 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid?

3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid has a molecular weight of 446.47 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 10343520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).