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

C28H30N4O4 — CID 145432841

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

5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 145432841) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 145432841
• Molecular Formula: C28H30N4O4
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.23
• IUPAC Name: 5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
• InChI: InChI=1S/C28H30N4O4/c1-2-3-4-5-6-10-17-36-23-15-13-20(14-16-23)25-21(18-24-26(33)29-28(35)30-27(24)34)19-32(31-25)22-11-8-7-9-12-22/h7-9,11-16,18-19H,2-6,10,17H2,1H3,(H2,29,30,33,34,35)
• InChIKey: OPAKIGDPQUGJFM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 145432841) is 5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1.

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

The InChIKey is OPAKIGDPQUGJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-2-3-4-5-6-10-17-36-23-15-13-20(14-16-23)25-21(18-24-26(33)29-28(35)30-27(24)34)19-32(31-25)22-11-8-7-9-12-22/h7-9,11-16,18-19H,2-6,10,17H2,1H3,(H2,29,30,33,34,35).

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

5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 486.57 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-octoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 145432841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).