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

C20H14N4O3 — CID 2232587

IUPAC5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1
InChIInChI=1S/C20H14N4O3/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27)
InChIKeyWOGISSLYRYBUMU-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.29
Rot. Bonds3

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

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2232587) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2232587
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1
InChIInChI=1S/C20H14N4O3/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27)
InChIKeyWOGISSLYRYBUMU-UHFFFAOYSA-N
XLogP2.29
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.29
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-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2232587) is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1.
What is the InChIKey of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is WOGISSLYRYBUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27).
What are the key properties of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 358.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2232587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).