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

C23H23F3N2O3 — CID 142922969

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

3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid (PubChem CID 142922969) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
• PubChem CID: 142922969
• Molecular Formula: C23H23F3N2O3
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.17
• IUPAC Name: 3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OCC(C)c2cnn(-c3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O
• InChI: InChI=1S/C23H23F3N2O3/c1-15-11-21(9-3-17(15)4-10-22(29)30)31-14-16(2)18-12-27-28(13-18)20-7-5-19(6-8-20)23(24,25)26/h3,5-9,11-13,16H,4,10,14H2,1-2H3,(H,29,30)
• InChIKey: HZYXCNKUZSVEPZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid (CID 142922969) is 3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid is Cc1cc(OCC(C)c2cnn(-c3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O.

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

The InChIKey is HZYXCNKUZSVEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-15-11-21(9-3-17(15)4-10-22(29)30)31-14-16(2)18-12-27-28(13-18)20-7-5-19(6-8-20)23(24,25)26/h3,5-9,11-13,16H,4,10,14H2,1-2H3,(H,29,30).

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

3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid has a molecular weight of 432.44 g/mol, XLogP of 5.40, 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-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 142922969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).