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

C24H22N4O4 — CID 145432945

IUPAC5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C24H22N4O4/c1-2-3-13-32-19-11-9-16(10-12-19)21-17(14-20-22(29)25-24(31)26-23(20)30)15-28(27-21)18-7-5-4-6-8-18/h4-12,14-15H,2-3,13H2,1H3,(H2,25,26,29,30,31)
InChIKeyMQXVFIJEVJMXCM-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.47
Rot. Bonds7

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

5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 145432945) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID145432945
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C24H22N4O4/c1-2-3-13-32-19-11-9-16(10-12-19)21-17(14-20-22(29)25-24(31)26-23(20)30)15-28(27-21)18-7-5-4-6-8-18/h4-12,14-15H,2-3,13H2,1H3,(H2,25,26,29,30,31)
InChIKeyMQXVFIJEVJMXCM-UHFFFAOYSA-N
XLogP3.47
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.47
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-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 145432945) is 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MQXVFIJEVJMXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-2-3-13-32-19-11-9-16(10-12-19)21-17(14-20-22(29)25-24(31)26-23(20)30)15-28(27-21)18-7-5-4-6-8-18/h4-12,14-15H,2-3,13H2,1H3,(H2,25,26,29,30,31).
What are the key properties of 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 430.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 145432945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).