4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one

C19H6F13N3O2 — CID 177064677

About 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one

4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one (PubChem CID 177064677) has the molecular formula C19H6F13N3O2 and a molecular weight of 555.25 g/mol. Its IUPAC name is 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one
• PubChem CID: 177064677
• Molecular Formula: C19H6F13N3O2
• Molecular Weight: 555.25 g/mol
• Exact Mass: 555.03
• IUPAC Name: 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2c(F)c(F)nc(C(F)(F)F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H6F13N3O2/c1-4-8(13(36)5-2-6(17(24,25)26)9(20)7(3-5)18(27,28)29)16(37)35(34-4)12-10(21)14(19(30,31)32)33-15(23)11(12)22/h2-3,34H,1H3
• InChIKey: ARKAWACCTAERDY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 67.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.25
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one?

The IUPAC name of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one (CID 177064677) is 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one.

What is the SMILES notation for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one?

The canonical SMILES for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2c(F)c(F)nc(C(F)(F)F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one?

The InChIKey is ARKAWACCTAERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F13N3O2/c1-4-8(13(36)5-2-6(17(24,25)26)9(20)7(3-5)18(27,28)29)16(37)35(34-4)12-10(21)14(19(30,31)32)33-15(23)11(12)22/h2-3,34H,1H3.

What are the key properties of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one?

4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 555.25 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 177064677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).