(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

C19H14BrF3N2O3 — CID 135567967

IUPAC(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)c(Br)cc1O
InChIInChI=1S/C19H14BrF3N2O3/c1-10-14(6-11-7-17(28-2)16(26)9-15(11)20)18(27)25(24-10)13-5-3-4-12(8-13)19(21,22)23/h3-9,26H,1-2H3/b14-6+
InChIKeyKFSKOUNMSYYATC-MKMNVTDBSA-N
MW455.23 g/mol
LogP4.99
Rot. Bonds3

About (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 135567967) has the molecular formula C19H14BrF3N2O3 and a molecular weight of 455.23 g/mol. Its IUPAC name is (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID135567967
Molecular FormulaC19H14BrF3N2O3
Molecular Weight455.23 g/mol
Exact Mass454.01
IUPAC Name(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)c(Br)cc1O
InChIInChI=1S/C19H14BrF3N2O3/c1-10-14(6-11-7-17(28-2)16(26)9-15(11)20)18(27)25(24-10)13-5-3-4-12(8-13)19(21,22)23/h3-9,26H,1-2H3/b14-6+
InChIKeyKFSKOUNMSYYATC-MKMNVTDBSA-N
XLogP4.99
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.23
LogP ≤ 54.99
H-Bond Donors ≤ 51
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-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 4047112
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200
(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135490373
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 135688428
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 135832962
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
(4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 39345856
4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1221892
(4Z)-5-methyl-4-[[(4R)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 51656159
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (CID 135567967) is (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)c(Br)cc1O.
What is the InChIKey of (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is KFSKOUNMSYYATC-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H14BrF3N2O3/c1-10-14(6-11-7-17(28-2)16(26)9-15(11)20)18(27)25(24-10)13-5-3-4-12(8-13)19(21,22)23/h3-9,26H,1-2H3/b14-6+.
What are the key properties of (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 455.23 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 135567967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).