3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid

C17H24F3N3O3 — CID 120536688

About 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid

3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid (PubChem CID 120536688) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid
• PubChem CID: 120536688
• Molecular Formula: C17H24F3N3O3
• Molecular Weight: 375.39 g/mol
• Exact Mass: 375.18
• IUPAC Name: 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid
• SMILES: Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCCC(CCC(=O)O)C1
• InChI: InChI=1S/C17H24F3N3O3/c1-11-14(12(2)23(21-11)10-17(18,19)20)8-15(24)22-7-3-4-13(9-22)5-6-16(25)26/h13H,3-10H2,1-2H3,(H,25,26)
• InChIKey: OZZJDWKRLBJHIW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.39
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid (CID 120536688) is 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCCC(CCC(=O)O)C1.

What is the InChIKey of 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid?

The InChIKey is OZZJDWKRLBJHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-11-14(12(2)23(21-11)10-17(18,19)20)8-15(24)22-7-3-4-13(9-22)5-6-16(25)26/h13H,3-10H2,1-2H3,(H,25,26).

What are the key properties of 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid?

3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 375.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 120536688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).