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

C25H18F2N4O3S — CID 75193934

IUPAC3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione
SMILESO=C1NC(=Cc2c(Cc3cccs3)[nH]n(-c3ccccc3)c2=O)C(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C25H18F2N4O3S/c26-16-9-8-15(20(27)11-16)14-30-24(33)22(28-25(30)34)13-19-21(12-18-7-4-10-35-18)29-31(23(19)32)17-5-2-1-3-6-17/h1-11,13,29H,12,14H2,(H,28,34)
InChIKeyPEDFLUUBIBUKLB-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.19
Rot. Bonds6

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

3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 75193934) has the molecular formula C25H18F2N4O3S and a molecular weight of 492.51 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione
PubChem CID75193934
Molecular FormulaC25H18F2N4O3S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione
SMILESO=C1NC(=Cc2c(Cc3cccs3)[nH]n(-c3ccccc3)c2=O)C(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C25H18F2N4O3S/c26-16-9-8-15(20(27)11-16)14-30-24(33)22(28-25(30)34)13-19-21(12-18-7-4-10-35-18)29-31(23(19)32)17-5-2-1-3-6-17/h1-11,13,29H,12,14H2,(H,28,34)
InChIKeyPEDFLUUBIBUKLB-UHFFFAOYSA-N
XLogP4.19
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[(2,4-difluorophenyl)methyl]-5-[(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)methylidene]imidazolidine-2,4-dione
CID 75142013
5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 75193880
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
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
3-[(4-methylphenyl)methyl]-5-[(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)methylidene]imidazolidine-2,4-dione
CID 78460286
5-[(2,6-dimethylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 68654624
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126078723
(5E)-3-[(2-fluorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]imidazolidine-2,4-dione
CID 751920
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126110932
5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 75193888
(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 3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of 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) is 3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione is O=C1NC(=Cc2c(Cc3cccs3)[nH]n(-c3ccccc3)c2=O)C(=O)N1Cc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is PEDFLUUBIBUKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O3S/c26-16-9-8-15(20(27)11-16)14-30-24(33)22(28-25(30)34)13-19-21(12-18-7-4-10-35-18)29-31(23(19)32)17-5-2-1-3-6-17/h1-11,13,29H,12,14H2,(H,28,34).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione?
3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 492.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-5-[[3-oxo-2-phenyl-5-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 75193934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).