5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C22H17ClN4O3 — CID 2815340

About 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 2815340) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 2815340
• Molecular Formula: C22H17ClN4O3
• Molecular Weight: 420.86 g/mol
• Exact Mass: 420.10
• IUPAC Name: 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N(C)C1=O
• InChI: InChI=1S/C22H17ClN4O3/c1-25-20(28)18(21(29)26(2)22(25)30)12-15-13-27(17-6-4-3-5-7-17)24-19(15)14-8-10-16(23)11-9-14/h3-13H,1-2H3
• InChIKey: YXKHJADNCJVNDW-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.86
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 2815340) is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N(C)C1=O.

What is the InChIKey of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is YXKHJADNCJVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-25-20(28)18(21(29)26(2)22(25)30)12-15-13-27(17-6-4-3-5-7-17)24-19(15)14-8-10-16(23)11-9-14/h3-13H,1-2H3.

What are the key properties of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 420.86 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2815340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).