5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione

C13H18N4O3 — CID 115946872

IUPAC5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione
SMILESCCn1cc(N2C(=O)NC(=O)C(CC)(CC)C2=O)cn1
InChIInChI=1S/C13H18N4O3/c1-4-13(5-2)10(18)15-12(20)17(11(13)19)9-7-14-16(6-3)8-9/h7-8H,4-6H2,1-3H3,(H,15,18,20)
InChIKeyIFQZEQZSROHYPY-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.29
Rot. Bonds4

About 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione

5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 115946872) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione
PubChem CID115946872
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione
SMILESCCn1cc(N2C(=O)NC(=O)C(CC)(CC)C2=O)cn1
InChIInChI=1S/C13H18N4O3/c1-4-13(5-2)10(18)15-12(20)17(11(13)19)9-7-14-16(6-3)8-9/h7-8H,4-6H2,1-3H3,(H,15,18,20)
InChIKeyIFQZEQZSROHYPY-UHFFFAOYSA-N
XLogP1.29
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64961125
3-(1-ethylpyrazol-4-yl)-1H-imidazol-2-one
CID 103125244
1-(1-ethylpyrazol-4-yl)piperazine-2,5-dione
CID 64955046
3-cyclopropyl-1-(1-ethylpyrazol-4-yl)-3,6-dimethylpiperazine-2,5-dione
CID 64961110
1-(1-ethylpyrazol-4-yl)-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112599405
2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 90054677
1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946553
1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 103482058
5-ethyl-1-(1-ethylpyrazol-4-yl)-6-hydroxypyrimidine-2,4-dione
CID 112599407
1-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3-diazinane-2,4,6-trione
CID 112597908
3-cyclopropyl-1-(1-ethylpyrazol-4-yl)-6-methylpiperazine-2,5-dione
CID 64961148
3-cyclopropyl-1-(1-ethylpyrazol-4-yl)piperazine-2,5-dione
CID 64961091

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione (CID 115946872) is 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione is CCn1cc(N2C(=O)NC(=O)C(CC)(CC)C2=O)cn1.
What is the InChIKey of 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IFQZEQZSROHYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-4-13(5-2)10(18)15-12(20)17(11(13)19)9-7-14-16(6-3)8-9/h7-8H,4-6H2,1-3H3,(H,15,18,20).
What are the key properties of 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione?
5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 278.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115946872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).