(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C23H18N2O3 — CID 124650791

IUPAC(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)o2)cc1
InChIInChI=1S/C23H18N2O3/c1-15-21(23(27)25(24-15)19-6-4-3-5-7-19)14-20-12-13-22(28-20)18-10-8-17(9-11-18)16(2)26/h3-14H,1-2H3/b21-14+
InChIKeyOEBCNCOUZBHUGG-KGENOOAVSA-N
MW370.41 g/mol
LogP4.96
Rot. Bonds4

About (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 124650791) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID124650791
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)o2)cc1
InChIInChI=1S/C23H18N2O3/c1-15-21(23(27)25(24-15)19-6-4-3-5-7-19)14-20-12-13-22(28-20)18-10-8-17(9-11-18)16(2)26/h3-14H,1-2H3/b21-14+
InChIKeyOEBCNCOUZBHUGG-KGENOOAVSA-N
XLogP4.96
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
(4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one
CID 6282206
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7210965
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528
(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 50887952

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 124650791) is (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)o2)cc1.
What is the InChIKey of (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is OEBCNCOUZBHUGG-KGENOOAVSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-15-21(23(27)25(24-15)19-6-4-3-5-7-19)14-20-12-13-22(28-20)18-10-8-17(9-11-18)16(2)26/h3-14H,1-2H3/b21-14+.
What are the key properties of (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 370.41 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 124650791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).