4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one

C22H15BrN2O — CID 4190121

IUPAC4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1C(=Cc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C22H15BrN2O/c23-18-13-11-16(12-14-18)15-20-21(17-7-3-1-4-8-17)24-25(22(20)26)19-9-5-2-6-10-19/h1-15H
InChIKeyURISHBXYMXYNIY-UHFFFAOYSA-N
MW403.28 g/mol
LogP5.28
Rot. Bonds3

About 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one

4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 4190121) has the molecular formula C22H15BrN2O and a molecular weight of 403.28 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID4190121
Molecular FormulaC22H15BrN2O
Molecular Weight403.28 g/mol
Exact Mass402.04
IUPAC Name4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1C(=Cc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C22H15BrN2O/c23-18-13-11-16(12-14-18)15-20-21(17-7-3-1-4-8-17)24-25(22(20)26)19-9-5-2-6-10-19/h1-15H
InChIKeyURISHBXYMXYNIY-UHFFFAOYSA-N
XLogP5.28
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.28
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

2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215
(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one
CID 122210857
4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 52943505
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-diphenylpyrazol-3-one
CID 5340951
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126084590
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126098723
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44807688
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
(4E)-4-[(1-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 19580440
(4E)-4-[(2-methylpyrazol-3-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 19580484

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 4190121) is 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one is O=C1C(=Cc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is URISHBXYMXYNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O/c23-18-13-11-16(12-14-18)15-20-21(17-7-3-1-4-8-17)24-25(22(20)26)19-9-5-2-6-10-19/h1-15H.
What are the key properties of 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one?
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 403.28 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 4190121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).