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

C12H14N4O3 — CID 53491331

IUPAC5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCn1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)n1
InChIInChI=1S/C12H14N4O3/c1-4-16-6-5-8(13-16)7-9-10(17)14(2)12(19)15(3)11(9)18/h5-7H,4H2,1-3H3
InChIKeyMBSQHABAOYJQMX-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.34
Rot. Bonds2

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

5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 53491331) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID53491331
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCn1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)n1
InChIInChI=1S/C12H14N4O3/c1-4-16-6-5-8(13-16)7-9-10(17)14(2)12(19)15(3)11(9)18/h5-7H,4H2,1-3H3
InChIKeyMBSQHABAOYJQMX-UHFFFAOYSA-N
XLogP0.34
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.34
H-Bond Donors ≤ 50
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-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 53491331) is 5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCn1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)n1.
What is the InChIKey of 5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MBSQHABAOYJQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-4-16-6-5-8(13-16)7-9-10(17)14(2)12(19)15(3)11(9)18/h5-7H,4H2,1-3H3.
What are the key properties of 5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 262.27 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 53491331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).