3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid

C26H17F3N4O4 — CID 174669927

About 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid

3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid (PubChem CID 174669927) has the molecular formula C26H17F3N4O4 and a molecular weight of 506.44 g/mol. Its IUPAC name is 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid
• PubChem CID: 174669927
• Molecular Formula: C26H17F3N4O4
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.12
• IUPAC Name: 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cc(C(=O)CC(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H17F3N4O4/c1-15-20(22-9-10-31-33(22)18-7-5-16(14-30)6-8-18)12-21(23(34)13-24(35)36)25(37)32(15)19-4-2-3-17(11-19)26(27,28)29/h2-12H,13H2,1H3,(H,35,36)
• InChIKey: ZVEJYSZSEKCFFV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid?

The IUPAC name of 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid (CID 174669927) is 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid?

The canonical SMILES for 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cc(C(=O)CC(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid?

The InChIKey is ZVEJYSZSEKCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O4/c1-15-20(22-9-10-31-33(22)18-7-5-16(14-30)6-8-18)12-21(23(34)13-24(35)36)25(37)32(15)19-4-2-3-17(11-19)26(27,28)29/h2-12H,13H2,1H3,(H,35,36).

What are the key properties of 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid?

3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid has a molecular weight of 506.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid is sourced from PubChem (CID 174669927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).