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

C20H13N5O5 — CID 156598078

IUPAC5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)n2)C(=O)N1
InChIInChI=1S/C20H13N5O5/c26-18-16(19(27)22-20(28)21-18)10-13-11-17(12-6-8-15(9-7-12)25(29)30)24(23-13)14-4-2-1-3-5-14/h1-11H,(H2,21,22,26,27,28)
InChIKeyVMHMFDYEXDJHKZ-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.20
Rot. Bonds4

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

5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 156598078) has the molecular formula C20H13N5O5 and a molecular weight of 403.35 g/mol. Its IUPAC name is 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID156598078
Molecular FormulaC20H13N5O5
Molecular Weight403.35 g/mol
Exact Mass403.09
IUPAC Name5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)n2)C(=O)N1
InChIInChI=1S/C20H13N5O5/c26-18-16(19(27)22-20(28)21-18)10-13-11-17(12-6-8-15(9-7-12)25(29)30)24(23-13)14-4-2-1-3-5-14/h1-11H,(H2,21,22,26,27,28)
InChIKeyVMHMFDYEXDJHKZ-UHFFFAOYSA-N
XLogP2.20
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 156598078) is 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)n2)C(=O)N1.
What is the InChIKey of 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VMHMFDYEXDJHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O5/c26-18-16(19(27)22-20(28)21-18)10-13-11-17(12-6-8-15(9-7-12)25(29)30)24(23-13)14-4-2-1-3-5-14/h1-11H,(H2,21,22,26,27,28).
What are the key properties of 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 403.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 156598078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).