5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

C30H27FN4O3 — CID 75193785

About 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 75193785) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 75193785
• Molecular Formula: C30H27FN4O3
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.21
• IUPAC Name: 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: Cc1ccccc1Cc1[nH]n(-c2cccc(C)c2C)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C30H27FN4O3/c1-18-8-6-10-27(20(18)3)35-28(36)24(25(33-35)15-22-9-5-4-7-19(22)2)16-26-29(37)34(30(38)32-26)17-21-11-13-23(31)14-12-21/h4-14,16,33H,15,17H2,1-3H3,(H,32,38)
• InChIKey: TYYFGQXRMNTXNJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 87.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 75193785) is 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is Cc1ccccc1Cc1[nH]n(-c2cccc(C)c2C)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)cc2)C1=O.

What is the InChIKey of 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is TYYFGQXRMNTXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-18-8-6-10-27(20(18)3)35-28(36)24(25(33-35)15-22-9-5-4-7-19(22)2)16-26-29(37)34(30(38)32-26)17-21-11-13-23(31)14-12-21/h4-14,16,33H,15,17H2,1-3H3,(H,32,38).

What are the key properties of 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 510.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75193785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).