[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C25H23ClF3N3O3 — CID 2500291

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 2500291) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• PubChem CID: 2500291
• Molecular Formula: C25H23ClF3N3O3
• Molecular Weight: 505.92 g/mol
• Exact Mass: 505.14
• IUPAC Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C)cc1
• InChI: InChI=1S/C25H23ClF3N3O3/c1-15-4-6-18(7-5-15)13-32-17(3)20(16(2)31-32)9-11-24(34)35-14-23(33)30-22-12-19(25(27,28)29)8-10-21(22)26/h4-12H,13-14H2,1-3H3,(H,30,33)/b11-9+
• InChIKey: BKACQKTUOUECQI-PKNBQFBNSA-N
• XLogP: 5.72
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.92
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 2500291) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C)cc1.

What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The InChIKey is BKACQKTUOUECQI-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c1-15-4-6-18(7-5-15)13-32-17(3)20(16(2)31-32)9-11-24(34)35-14-23(33)30-22-12-19(25(27,28)29)8-10-21(22)26/h4-12H,13-14H2,1-3H3,(H,30,33)/b11-9+.

What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 505.92 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2500291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).