(4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C20H15FN4O3 — CID 135425071

IUPAC(4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)n(-c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C20H15FN4O3/c1-12-16(19(27)24(22-12)14-5-3-2-4-6-14)11-17-18(26)23-25(20(17)28)15-9-7-13(21)8-10-15/h2-11,28H,1H3,(H,23,26)/b16-11+
InChIKeyAGKRKWFYALUYKI-LFIBNONCSA-N
MW378.36 g/mol
LogP2.82
Rot. Bonds3

About (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 135425071) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID135425071
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name(4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)n(-c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C20H15FN4O3/c1-12-16(19(27)24(22-12)14-5-3-2-4-6-14)11-17-18(26)23-25(20(17)28)15-9-7-13(21)8-10-15/h2-11,28H,1H3,(H,23,26)/b16-11+
InChIKeyAGKRKWFYALUYKI-LFIBNONCSA-N
XLogP2.82
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 135425071) is (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)n(-c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is AGKRKWFYALUYKI-LFIBNONCSA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-12-16(19(27)24(22-12)14-5-3-2-4-6-14)11-17-18(26)23-25(20(17)28)15-9-7-13(21)8-10-15/h2-11,28H,1H3,(H,23,26)/b16-11+.
What are the key properties of (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 378.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-(4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135425071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).