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

C21H15BrN2O2 — CID 6504898

IUPAC(4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C21H15BrN2O2/c1-14-19(21(25)24(23-14)17-8-3-2-4-9-17)13-18-10-11-20(26-18)15-6-5-7-16(22)12-15/h2-13H,1H3/b19-13+
InChIKeyWPCPAFKAGCJQKS-CPNJWEJPSA-N
MW407.27 g/mol
LogP5.52
Rot. Bonds3

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

(4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6504898) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6504898
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name(4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C21H15BrN2O2/c1-14-19(21(25)24(23-14)17-8-3-2-4-9-17)13-18-10-11-20(26-18)15-6-5-7-16(22)12-15/h2-13H,1H3/b19-13+
InChIKeyWPCPAFKAGCJQKS-CPNJWEJPSA-N
XLogP5.52
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.52
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

(4E)-4-(3-Bromo-4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5286689
4-((5-(2-Chlorophenyl)furan-2-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 6519767
5-bromo-2-(5-{[(4Z)-1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoic acid
CID 5499839
3-(4-{[5-(4-carboxyphenyl)-2-furyl]methylene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
CID 24893998
3-(5-((1-(4-Bromophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)methyl)furan-2-yl)benzoic acid
CID 5727364
2-(5-{[1-(4-bromophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}-2-furyl)benzoic acid
CID 5733178
4-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 25156813
3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063691
1-(4-Bromophenyl)-4-[(5-phenyl-2-furyl)methylene]-3,5-pyrazolidinedione
CID 1016019
(4Z)-4-(3-bromo-4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5435329
4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 22306611
4-(5-bromofuran-2-carbonyl)-1,3-diphenyl-1H-pyrazol-5(4H)-one
CID 44054645

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6504898) is (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(Br)c2)o1.
What is the InChIKey of (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is WPCPAFKAGCJQKS-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-14-19(21(25)24(23-14)17-8-3-2-4-9-17)13-18-10-11-20(26-18)15-6-5-7-16(22)12-15/h2-13H,1H3/b19-13+.
What are the key properties of (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 407.27 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6504898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).