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

C27H20N4O4 — CID 145432970

IUPAC5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C27H20N4O4/c32-25-23(26(33)29-27(34)28-25)15-20-16-31(21-9-5-2-6-10-21)30-24(20)19-11-13-22(14-12-19)35-17-18-7-3-1-4-8-18/h1-16H,17H2,(H2,28,29,32,33,34)
InChIKeyUTKVSZVFLHLWIC-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.87
Rot. Bonds6

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

5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 145432970) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID145432970
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC Name5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C27H20N4O4/c32-25-23(26(33)29-27(34)28-25)15-20-16-31(21-9-5-2-6-10-21)30-24(20)19-11-13-22(14-12-19)35-17-18-7-3-1-4-8-18/h1-16H,17H2,(H2,28,29,32,33,34)
InChIKeyUTKVSZVFLHLWIC-UHFFFAOYSA-N
XLogP3.87
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.87
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

CID 156138575
CID 156138575
CID 1924867
CID 1924867
CID 72707852
CID 72707852
CID 72707853
CID 72707853
CID 145432921
CID 145432921
CID 145432944
CID 145432944
CID 145432945
CID 145432945
CID 145432972
CID 145432972
CID 145965699
CID 145965699
CID 145967142
CID 145967142
CID 145972089
CID 145972089
CID 145974651
CID 145974651

Frequently Asked Questions

What is the IUPAC name of 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 145432970) is 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UTKVSZVFLHLWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4/c32-25-23(26(33)29-27(34)28-25)15-20-16-31(21-9-5-2-6-10-21)30-24(20)19-11-13-22(14-12-19)35-17-18-7-3-1-4-8-18/h1-16H,17H2,(H2,28,29,32,33,34).
What are the key properties of 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 464.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 145432970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).