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

C17H13BrN2O — CID 132897067

IUPAC4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccccc1Br
InChIInChI=1S/C17H13BrN2O/c1-12-15(11-13-7-5-6-10-16(13)18)17(21)20(19-12)14-8-3-2-4-9-14/h2-11H,1H3
InChIKeyIJEXZPBIOQRIGN-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.26
Rot. Bonds2

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

4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 132897067) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID132897067
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccccc1Br
InChIInChI=1S/C17H13BrN2O/c1-12-15(11-13-7-5-6-10-16(13)18)17(21)20(19-12)14-8-3-2-4-9-14/h2-11H,1H3
InChIKeyIJEXZPBIOQRIGN-UHFFFAOYSA-N
XLogP4.26
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 137100185
(4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126048325
4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1221892
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 132897067) is 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is IJEXZPBIOQRIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c1-12-15(11-13-7-5-6-10-16(13)18)17(21)20(19-12)14-8-3-2-4-9-14/h2-11H,1H3.
What are the key properties of 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 341.21 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 132897067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).