2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

C37H28F6N4O3 — CID 4113547

About 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 4113547) has the molecular formula C37H28F6N4O3 and a molecular weight of 690.64 g/mol. Its IUPAC name is 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

• Compound Name: 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
• PubChem CID: 4113547
• Molecular Formula: C37H28F6N4O3
• Molecular Weight: 690.64 g/mol
• Exact Mass: 690.21
• IUPAC Name: 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
• InChI: InChI=1S/C37H28F6N4O3/c1-3-17-50-30-15-16-31(23(2)18-30)33-24(22-47(46-33)29-13-5-4-6-14-29)19-32(34(48)44-27-11-7-9-25(20-27)36(38,39)40)35(49)45-28-12-8-10-26(21-28)37(41,42)43/h3-16,18-22H,1,17H2,2H3,(H,44,48)(H,45,49)
• InChIKey: HSFNWJQMOGRPIH-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?

The IUPAC name of 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide (CID 4113547) is 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide.

What is the SMILES notation for 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?

The canonical SMILES for 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1.

What is the InChIKey of 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?

The InChIKey is HSFNWJQMOGRPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F6N4O3/c1-3-17-50-30-15-16-31(23(2)18-30)33-24(22-47(46-33)29-13-5-4-6-14-29)19-32(34(48)44-27-11-7-9-25(20-27)36(38,39)40)35(49)45-28-12-8-10-26(21-28)37(41,42)43/h3-16,18-22H,1,17H2,2H3,(H,44,48)(H,45,49).

What are the key properties of 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?

2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 690.64 g/mol, XLogP of 9.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 4113547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).