5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

C27H21FN4O3 — CID 75193880

IUPAC5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=Cc2c(Cc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C27H21FN4O3/c28-20-11-7-10-19(14-20)17-31-26(34)24(29-27(31)35)16-22-23(15-18-8-3-1-4-9-18)30-32(25(22)33)21-12-5-2-6-13-21/h1-14,16,30H,15,17H2,(H,29,35)
InChIKeyRIHMZYLXPQEYAO-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.99
Rot. Bonds6

About 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 75193880) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID75193880
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=Cc2c(Cc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C27H21FN4O3/c28-20-11-7-10-19(14-20)17-31-26(34)24(29-27(31)35)16-22-23(15-18-8-3-1-4-9-18)30-32(25(22)33)21-12-5-2-6-13-21/h1-14,16,30H,15,17H2,(H,29,35)
InChIKeyRIHMZYLXPQEYAO-UHFFFAOYSA-N
XLogP3.99
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 75193835
3-[(3-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione
CID 75193890
3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione
CID 75193934
3-[(2,4-difluorophenyl)methyl]-5-[(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)methylidene]imidazolidine-2,4-dione
CID 75142013
5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 75193888
3-[(4-methylphenyl)methyl]-5-[(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)methylidene]imidazolidine-2,4-dione
CID 78460286
5-[[2-(2,3-dimethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 75193891
5-[[2-(2,3-dimethylphenyl)-5-[(2-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 75193785
(5E)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126016951
methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 75193943
(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126259753
(5E)-3-[(4-fluorophenyl)methyl]-5-[(2,4,6-trimethylphenyl)methylidene]imidazolidine-2,4-dione
CID 7323600

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 75193880) is 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione is O=C1NC(=Cc2c(Cc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(=O)N1Cc1cccc(F)c1.
What is the InChIKey of 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is RIHMZYLXPQEYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c28-20-11-7-10-19(14-20)17-31-26(34)24(29-27(31)35)16-22-23(15-18-8-3-1-4-9-18)30-32(25(22)33)21-12-5-2-6-13-21/h1-14,16,30H,15,17H2,(H,29,35).
What are the key properties of 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 468.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75193880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).