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

C17H16N4O3 — CID 2300539

IUPAC5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C17H16N4O3/c1-10-13(8-14-15(22)18-17(24)19-16(14)23)11(2)21(20-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,19,22,23,24)
InChIKeyFMHHLDRQIHLUOF-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.30
Rot. Bonds3

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

5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2300539) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2300539
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C17H16N4O3/c1-10-13(8-14-15(22)18-17(24)19-16(14)23)11(2)21(20-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,19,22,23,24)
InChIKeyFMHHLDRQIHLUOF-UHFFFAOYSA-N
XLogP1.30
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.30
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-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2300539) is 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FMHHLDRQIHLUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-13(8-14-15(22)18-17(24)19-16(14)23)11(2)21(20-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,19,22,23,24).
What are the key properties of 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 324.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2300539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).