2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone

C26H23F3N6O3 — CID 160514993

About 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone

2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 160514993) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 160514993
• Molecular Formula: C26H23F3N6O3
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
• SMILES: CCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C26H23F3N6O3/c1-4-20-13-24(31-14-30-20)34-25(7-16(3)33-34)32-22-8-17(6-5-15(22)2)9-23(36)18-10-19(26(27,28)29)12-21(11-18)35(37)38/h5-8,10-14,32H,4,9H2,1-3H3
• InChIKey: GLJPLZNWPKRRMX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone (CID 160514993) is 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone is CCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ccc2C)ncn1.

What is the InChIKey of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is GLJPLZNWPKRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-4-20-13-24(31-14-30-20)34-25(7-16(3)33-34)32-22-8-17(6-5-15(22)2)9-23(36)18-10-19(26(27,28)29)12-21(11-18)35(37)38/h5-8,10-14,32H,4,9H2,1-3H3.

What are the key properties of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone?

2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 524.50 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160514993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).