5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

C21H15ClN4O4 — CID 155814397

IUPAC5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C21H15ClN4O4/c1-30-16-7-5-12(6-8-16)18-13(9-17-19(27)23-21(29)24-20(17)28)11-26(25-18)15-4-2-3-14(22)10-15/h2-11H,1H3,(H2,23,24,27,28,29)
InChIKeyHXUUQSYLPABKBS-UHFFFAOYSA-N
MW422.83 g/mol
LogP2.95
Rot. Bonds4

About 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 155814397) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID155814397
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Name5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C21H15ClN4O4/c1-30-16-7-5-12(6-8-16)18-13(9-17-19(27)23-21(29)24-20(17)28)11-26(25-18)15-4-2-3-14(22)10-15/h2-11H,1H3,(H2,23,24,27,28,29)
InChIKeyHXUUQSYLPABKBS-UHFFFAOYSA-N
XLogP2.95
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 52.95
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-[[1-(4-Chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432921
5-[[3-(4-Butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432944
5-[[3-(4-Butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432945
5-[[1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432972
5-[[1-(4-Chlorophenyl)-3-(4-octoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145965699
5-[[1-(4-Chlorophenyl)-3-(4-octoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145967142
5-[[1-(4-Chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145972089
5-[[1-(4-Chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145974651
5-[[1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145975131
5-[[3-(4-Butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145975174
5-[[1-(4-Chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145977523
5-[[3-(4-Butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145978845

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 155814397) is 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HXUUQSYLPABKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c1-30-16-7-5-12(6-8-16)18-13(9-17-19(27)23-21(29)24-20(17)28)11-26(25-18)15-4-2-3-14(22)10-15/h2-11H,1H3,(H2,23,24,27,28,29).
What are the key properties of 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 422.83 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 155814397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).