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

C16H14N4O4 — CID 2281236

IUPAC5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(C=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H14N4O4/c1-9-11(8-12-13(21)17-16(24)18-14(12)22)15(23)20(19(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,17,18,21,22,24)
InChIKeyNKPQANDNJFQHDW-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.23
Rot. Bonds2

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

5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2281236) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2281236
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(C=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H14N4O4/c1-9-11(8-12-13(21)17-16(24)18-14(12)22)15(23)20(19(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,17,18,21,22,24)
InChIKeyNKPQANDNJFQHDW-UHFFFAOYSA-N
XLogP0.23
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2281236) is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(C=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NKPQANDNJFQHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-9-11(8-12-13(21)17-16(24)18-14(12)22)15(23)20(19(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,17,18,21,22,24).
What are the key properties of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 326.31 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2281236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).