5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

C23H20N4O4 — CID 1391871

IUPAC5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C23H20N4O4/c1-14(2)31-18-10-8-15(9-11-18)20-16(12-19-21(28)24-23(30)25-22(19)29)13-27(26-20)17-6-4-3-5-7-17/h3-14H,1-2H3,(H2,24,25,28,29,30)
InChIKeyFDILMQCETMKSDQ-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.08
Rot. Bonds5

About 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1391871) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1391871
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C23H20N4O4/c1-14(2)31-18-10-8-15(9-11-18)20-16(12-19-21(28)24-23(30)25-22(19)29)13-27(26-20)17-6-4-3-5-7-17/h3-14H,1-2H3,(H2,24,25,28,29,30)
InChIKeyFDILMQCETMKSDQ-UHFFFAOYSA-N
XLogP3.08
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.08
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'}

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Related Compounds

5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5109137
5-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432972
5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1351608
5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1351470
(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823610
2-(4-methoxyphenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3604510
5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3834523
(5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6534093
acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 45123635
2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 3365063
3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358767
(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 42917278

Frequently Asked Questions

What is the IUPAC name of 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1391871) is 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FDILMQCETMKSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-14(2)31-18-10-8-15(9-11-18)20-16(12-19-21(28)24-23(30)25-22(19)29)13-27(26-20)17-6-4-3-5-7-17/h3-14H,1-2H3,(H2,24,25,28,29,30).
What are the key properties of 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 416.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1391871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).