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

C22H16N4O5 — CID 5109137

IUPAC5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C(=O)N1
InChIInChI=1S/C22H16N4O5/c27-20-16(21(28)24-22(29)23-20)10-14-12-26(15-4-2-1-3-5-15)25-19(14)13-6-7-17-18(11-13)31-9-8-30-17/h1-7,10-12H,8-9H2,(H2,23,24,27,28,29)
InChIKeyJKAIVAKCZLFVAK-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.06
Rot. Bonds3

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

5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5109137) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5109137
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C(=O)N1
InChIInChI=1S/C22H16N4O5/c27-20-16(21(28)24-22(29)23-20)10-14-12-26(15-4-2-1-3-5-15)25-19(14)13-6-7-17-18(11-13)31-9-8-30-17/h1-7,10-12H,8-9H2,(H2,23,24,27,28,29)
InChIKeyJKAIVAKCZLFVAK-UHFFFAOYSA-N
XLogP2.06
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6520756
(2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one
CID 92997798
5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1391871
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6132361
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4505609
5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1351608
(5Z)-3-cyclohexyl-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18829917
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6235927
[(3R)-2-oxooxolan-3-yl] (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92929913
4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
CID 3493540
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533966

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5109137) is 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C(=O)N1.
What is the InChIKey of 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JKAIVAKCZLFVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5/c27-20-16(21(28)24-22(29)23-20)10-14-12-26(15-4-2-1-3-5-15)25-19(14)13-6-7-17-18(11-13)31-9-8-30-17/h1-7,10-12H,8-9H2,(H2,23,24,27,28,29).
What are the key properties of 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 416.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5109137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).