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

C24H22N4O3 — CID 162659095

IUPAC5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(CCCCc3ccccc3)nc2-c2ccccc2)C(=O)N1
InChIInChI=1S/C24H22N4O3/c29-22-20(23(30)26-24(31)25-22)15-19-16-28(27-21(19)18-12-5-2-6-13-18)14-8-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13,15-16H,7-8,11,14H2,(H2,25,26,29,30,31)
InChIKeyOFPUHFPEPWUJFV-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.32
Rot. Bonds7

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

5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 162659095) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID162659095
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(CCCCc3ccccc3)nc2-c2ccccc2)C(=O)N1
InChIInChI=1S/C24H22N4O3/c29-22-20(23(30)26-24(31)25-22)15-19-16-28(27-21(19)18-12-5-2-6-13-18)14-8-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13,15-16H,7-8,11,14H2,(H2,25,26,29,30,31)
InChIKeyOFPUHFPEPWUJFV-UHFFFAOYSA-N
XLogP3.32
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2232587
N-benzhydryl-4-hydroxy-2-(1H-pyrazol-1-yl)pyrimidine-5-carboxamide
CID 44231442
3-(3-(4-bromophenyl)-4-((2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrazol-1-yl)propanoic acid
CID 1311286
5-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2300498
3-[4-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2332919
5-[[1-(4-Chlorophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145968005
5-[[1-(4-Chlorophenyl)-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145970054
5-[(1,3-Diphenylpyrazol-4-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 168297480
Antitrypanosomal agent 2
CID 2356937
5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1241184
N-benzyl-1-(2-cyanoethyl)-3-phenyl-1H-pyrazole-4-carboxamide
CID 2473255
1-(4-methylphenyl)-5-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1326526

Frequently Asked Questions

What is the IUPAC name of 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 162659095) is 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cn(CCCCc3ccccc3)nc2-c2ccccc2)C(=O)N1.
What is the InChIKey of 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OFPUHFPEPWUJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c29-22-20(23(30)26-24(31)25-22)15-19-16-28(27-21(19)18-12-5-2-6-13-18)14-8-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13,15-16H,7-8,11,14H2,(H2,25,26,29,30,31).
What are the key properties of 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 414.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 162659095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).