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

C21H16N4O3 — CID 162672281

IUPAC5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)N1
InChIInChI=1S/C21H16N4O3/c26-19-17(20(27)23-21(28)22-19)11-16-13-25(12-14-7-3-1-4-8-14)24-18(16)15-9-5-2-6-10-15/h1-11,13H,12H2,(H2,22,23,26,27,28)
InChIKeyWLUDDJLIMNXLSW-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.35
Rot. Bonds4

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

5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 162672281) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID162672281
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)N1
InChIInChI=1S/C21H16N4O3/c26-19-17(20(27)23-21(28)22-19)11-16-13-25(12-14-7-3-1-4-8-14)24-18(16)15-9-5-2-6-10-15/h1-11,13H,12H2,(H2,22,23,26,27,28)
InChIKeyWLUDDJLIMNXLSW-UHFFFAOYSA-N
XLogP2.35
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 162672281) is 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)N1.
What is the InChIKey of 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is WLUDDJLIMNXLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-19-17(20(27)23-21(28)22-19)11-16-13-25(12-14-7-3-1-4-8-14)24-18(16)15-9-5-2-6-10-15/h1-11,13H,12H2,(H2,22,23,26,27,28).
What are the key properties of 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 372.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 162672281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).