(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

C21H12BrF3N2O2 — CID 2292454

IUPAC(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESO=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C21H12BrF3N2O2/c22-14-8-6-13(7-9-14)18-11-10-16(29-18)12-17-19(21(23,24)25)26-27(20(17)28)15-4-2-1-3-5-15/h1-12H/b17-12-
InChIKeyMVENOAXXEGYAQB-ATVHPVEESA-N
MW461.24 g/mol
LogP6.06
Rot. Bonds3

About (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 2292454) has the molecular formula C21H12BrF3N2O2 and a molecular weight of 461.24 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID2292454
Molecular FormulaC21H12BrF3N2O2
Molecular Weight461.24 g/mol
Exact Mass460.00
IUPAC Name(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESO=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C21H12BrF3N2O2/c22-14-8-6-13(7-9-14)18-11-10-16(29-18)12-17-19(21(23,24)25)26-27(20(17)28)15-4-2-1-3-5-15/h1-12H/b17-12-
InChIKeyMVENOAXXEGYAQB-ATVHPVEESA-N
XLogP6.06
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.24
LogP ≤ 56.06
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-[(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 2293309
4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 2919525
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 2292315
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 2292414
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
(4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 1325019
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
4-[5-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]furan-2-yl]benzenesulfonamide
CID 17354337
(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 6113620
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 2292454) is (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(C(F)(F)F)=NN1c1ccccc1.
What is the InChIKey of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is MVENOAXXEGYAQB-ATVHPVEESA-N. The full InChI is InChI=1S/C21H12BrF3N2O2/c22-14-8-6-13(7-9-14)18-11-10-16(29-18)12-17-19(21(23,24)25)26-27(20(17)28)15-4-2-1-3-5-15/h1-12H/b17-12-.
What are the key properties of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 461.24 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 2292454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).