(4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C21H17FN2O2 — CID 71119933

IUPAC(4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\C1CC=C(c2ccccc2F)O1
InChIInChI=1S/C21H17FN2O2/c1-14-18(21(25)24(23-14)15-7-3-2-4-8-15)13-16-11-12-20(26-16)17-9-5-6-10-19(17)22/h2-10,12-13,16H,11H2,1H3/b18-13-
InChIKeyUBXDUAMXZBLUFJ-AQTBWJFISA-N
MW348.38 g/mol
LogP4.30
Rot. Bonds3

About (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 71119933) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID71119933
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name(4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\C1CC=C(c2ccccc2F)O1
InChIInChI=1S/C21H17FN2O2/c1-14-18(21(25)24(23-14)15-7-3-2-4-8-15)13-16-11-12-20(26-16)17-9-5-6-10-19(17)22/h2-10,12-13,16H,11H2,1H3/b18-13-
InChIKeyUBXDUAMXZBLUFJ-AQTBWJFISA-N
XLogP4.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.30
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'}

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Related Compounds

4-(4-Methoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5395481
6-Oxo-1-phenyl-1,6-dihydro-3-pyridazinyl 4-fluorobenzenecarboxylate
CID 1472463
1-Phenyl-3-methyl-4-(2-methoxyphenylmethylene)-5-pyrazolone
CID 5377598
(4E)-4-(4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5386456
4-(4-Methoxy-benzylidene)-5-methyl-2-pentafluorophenyl-2,4-dihydro-pyrazol-3-one
CID 5754148
2-(4-fluorophenyl)-6-[(E)-2-(2-methoxyphenyl)ethenyl]-4,5-dihydropyridazin-3-one
CID 155517441
2-(4-fluorophenyl)-6-[(E)-2-(2-methoxyphenyl)ethenyl]pyridazin-3-one
CID 155530728
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 15040001
(4Z)-2-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 125977596
5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one
CID 127037767
(4E)-4-{4-[(4-fluorobenzyl)oxy]benzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 6485124
Ethyl 1-(4-fluorophenyl)-6-oxo-4-((3-(trifluoromethyl)benzyl)oxy)-1,6-dihydropyridazine-3-carboxylate
CID 16800046

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 71119933) is (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\C1CC=C(c2ccccc2F)O1.
What is the InChIKey of (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UBXDUAMXZBLUFJ-AQTBWJFISA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-14-18(21(25)24(23-14)15-7-3-2-4-8-15)13-16-11-12-20(26-16)17-9-5-6-10-19(17)22/h2-10,12-13,16H,11H2,1H3/b18-13-.
What are the key properties of (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 348.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(2-fluorophenyl)-2,3-dihydrofuran-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 71119933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).