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

C30H34N4O4 — CID 154601043

IUPAC5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C30H34N4O4/c1-2-3-4-5-6-7-8-12-19-38-25-17-15-22(16-18-25)27-23(20-26-28(35)31-30(37)32-29(26)36)21-34(33-27)24-13-10-9-11-14-24/h9-11,13-18,20-21H,2-8,12,19H2,1H3,(H2,31,32,35,36,37)
InChIKeyZRPQDGGFQNUEBS-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.81
Rot. Bonds13

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

5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 154601043) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID154601043
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C30H34N4O4/c1-2-3-4-5-6-7-8-12-19-38-25-17-15-22(16-18-25)27-23(20-26-28(35)31-30(37)32-29(26)36)21-34(33-27)24-13-10-9-11-14-24/h9-11,13-18,20-21H,2-8,12,19H2,1H3,(H2,31,32,35,36,37)
InChIKeyZRPQDGGFQNUEBS-UHFFFAOYSA-N
XLogP5.81
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.81
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-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 154601043) is 5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZRPQDGGFQNUEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-2-3-4-5-6-7-8-12-19-38-25-17-15-22(16-18-25)27-23(20-26-28(35)31-30(37)32-29(26)36)21-34(33-27)24-13-10-9-11-14-24/h9-11,13-18,20-21H,2-8,12,19H2,1H3,(H2,31,32,35,36,37).
What are the key properties of 5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 514.63 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 154601043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).