(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one

C21H14ClFN2O2 — CID 5290943

IUPAC(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H14ClFN2O2/c1-13-19(21(26)25(24-13)17-4-2-3-15(22)11-17)12-18-9-10-20(27-18)14-5-7-16(23)8-6-14/h2-12H,1H3/b19-12+
InChIKeyKFIAGZKQQLLMLN-XDHOZWIPSA-N
MW380.81 g/mol
LogP5.55
Rot. Bonds3

About (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one

(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 5290943) has the molecular formula C21H14ClFN2O2 and a molecular weight of 380.81 g/mol. Its IUPAC name is (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID5290943
Molecular FormulaC21H14ClFN2O2
Molecular Weight380.81 g/mol
Exact Mass380.07
IUPAC Name(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H14ClFN2O2/c1-13-19(21(26)25(24-13)17-4-2-3-15(22)11-17)12-18-9-10-20(27-18)14-5-7-16(23)8-6-14/h2-12H,1H3/b19-12+
InChIKeyKFIAGZKQQLLMLN-XDHOZWIPSA-N
XLogP5.55
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.81
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-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

Related Compounds

(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 5442551
(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 6522103
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
propan-2-yl 4-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433281
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one (CID 5290943) is (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is KFIAGZKQQLLMLN-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H14ClFN2O2/c1-13-19(21(26)25(24-13)17-4-2-3-15(22)11-17)12-18-9-10-20(27-18)14-5-7-16(23)8-6-14/h2-12H,1H3/b19-12+.
What are the key properties of (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 380.81 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 5290943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).