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

C26H25ClN4O4 — CID 145432921

IUPAC5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C26H25ClN4O4/c1-2-3-4-5-14-35-21-12-6-17(7-13-21)23-18(15-22-24(32)28-26(34)29-25(22)33)16-31(30-23)20-10-8-19(27)9-11-20/h6-13,15-16H,2-5,14H2,1H3,(H2,28,29,32,33,34)
InChIKeyGMCLRYGENAWMDF-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.90
Rot. Bonds9

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

5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 145432921) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID145432921
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C26H25ClN4O4/c1-2-3-4-5-14-35-21-12-6-17(7-13-21)23-18(15-22-24(32)28-26(34)29-25(22)33)16-31(30-23)20-10-8-19(27)9-11-20/h6-13,15-16H,2-5,14H2,1H3,(H2,28,29,32,33,34)
InChIKeyGMCLRYGENAWMDF-UHFFFAOYSA-N
XLogP4.90
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.90
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': 'Aliphatic_long_chain', '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-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 145432921) is 5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GMCLRYGENAWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-2-3-4-5-14-35-21-12-6-17(7-13-21)23-18(15-22-24(32)28-26(34)29-25(22)33)16-31(30-23)20-10-8-19(27)9-11-20/h6-13,15-16H,2-5,14H2,1H3,(H2,28,29,32,33,34).
What are the key properties of 5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 492.96 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 145432921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).