(5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

C23H20N4O4 — CID 5349996

IUPAC(5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C23H20N4O4/c1-13-9-10-17(11-14(13)2)26-21(29)19(20(28)24-23(26)31)12-18-15(3)25-27(22(18)30)16-7-5-4-6-8-16/h4-12,18H,1-3H3,(H,24,28,31)/b19-12+
InChIKeyOPGWHUKWAMGKGS-XDHOZWIPSA-N
MW416.44 g/mol
LogP2.85
Rot. Bonds3

About (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5349996) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5349996
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name(5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C23H20N4O4/c1-13-9-10-17(11-14(13)2)26-21(29)19(20(28)24-23(26)31)12-18-15(3)25-27(22(18)30)16-7-5-4-6-8-16/h4-12,18H,1-3H3,(H,24,28,31)/b19-12+
InChIKeyOPGWHUKWAMGKGS-XDHOZWIPSA-N
XLogP2.85
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5349996) is (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is CC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OPGWHUKWAMGKGS-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-13-9-10-17(11-14(13)2)26-21(29)19(20(28)24-23(26)31)12-18-15(3)25-27(22(18)30)16-7-5-4-6-8-16/h4-12,18H,1-3H3,(H,24,28,31)/b19-12+.
What are the key properties of (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 416.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3,4-dimethylphenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5349996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).