(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C17H8BrF5N2O2 — CID 137174152

IUPAC(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(O)c(Br)c1
InChIInChI=1S/C17H8BrF5N2O2/c1-6-8(4-7-2-3-10(26)9(18)5-7)17(27)25(24-6)16-14(22)12(20)11(19)13(21)15(16)23/h2-5,26H,1H3/b8-4+
InChIKeyWGAIUFWYUBGJOP-XBXARRHUSA-N
MW447.16 g/mol
LogP4.66
Rot. Bonds2

About (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 137174152) has the molecular formula C17H8BrF5N2O2 and a molecular weight of 447.16 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
PubChem CID137174152
Molecular FormulaC17H8BrF5N2O2
Molecular Weight447.16 g/mol
Exact Mass445.97
IUPAC Name(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(O)c(Br)c1
InChIInChI=1S/C17H8BrF5N2O2/c1-6-8(4-7-2-3-10(26)9(18)5-7)17(27)25(24-6)16-14(22)12(20)11(19)13(21)15(16)23/h2-5,26H,1H3/b8-4+
InChIKeyWGAIUFWYUBGJOP-XBXARRHUSA-N
XLogP4.66
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.16
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174104
(4E)-4-[(4-bromophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 124542667
(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137150926
(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one
CID 126045197
(4Z)-4-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174153
(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044957
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 126040978
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126041873
(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135490373
ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
CID 126038173

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 137174152) is (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(O)c(Br)c1.
What is the InChIKey of (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The InChIKey is WGAIUFWYUBGJOP-XBXARRHUSA-N. The full InChI is InChI=1S/C17H8BrF5N2O2/c1-6-8(4-7-2-3-10(26)9(18)5-7)17(27)25(24-6)16-14(22)12(20)11(19)13(21)15(16)23/h2-5,26H,1H3/b8-4+.
What are the key properties of (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 447.16 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 137174152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).