4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C17H12BrClN2O2 — CID 1324465

IUPAC4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C17H12BrClN2O2/c1-10-13(7-11-8-14(18)16(22)15(19)9-11)17(23)21(20-10)12-5-3-2-4-6-12/h2-9,22H,1H3
InChIKeyMZZVGQHMAZNGIR-UHFFFAOYSA-N
MW391.65 g/mol
LogP4.61
Rot. Bonds2

About 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 1324465) has the molecular formula C17H12BrClN2O2 and a molecular weight of 391.65 g/mol. Its IUPAC name is 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID1324465
Molecular FormulaC17H12BrClN2O2
Molecular Weight391.65 g/mol
Exact Mass389.98
IUPAC Name4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C17H12BrClN2O2/c1-10-13(7-11-8-14(18)16(22)15(19)9-11)17(23)21(20-10)12-5-3-2-4-6-12/h2-9,22H,1H3
InChIKeyMZZVGQHMAZNGIR-UHFFFAOYSA-N
XLogP4.61
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 54.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135754554
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one
CID 136651103
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 137100185
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872813

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 1324465) is 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(O)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is MZZVGQHMAZNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O2/c1-10-13(7-11-8-14(18)16(22)15(19)9-11)17(23)21(20-10)12-5-3-2-4-6-12/h2-9,22H,1H3.
What are the key properties of 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 391.65 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1324465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).