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

C22H14Br2N2O — CID 2854215

IUPAC2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
SMILESO=C1C(=Cc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1
InChIInChI=1S/C22H14Br2N2O/c23-17-8-6-15(7-9-17)14-20-21(16-4-2-1-3-5-16)25-26(22(20)27)19-12-10-18(24)11-13-19/h1-14H
InChIKeyBXUXGMBDGZQVQM-UHFFFAOYSA-N
MW482.18 g/mol
LogP6.05
Rot. Bonds3

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

2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one (PubChem CID 2854215) has the molecular formula C22H14Br2N2O and a molecular weight of 482.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
PubChem CID2854215
Molecular FormulaC22H14Br2N2O
Molecular Weight482.18 g/mol
Exact Mass479.95
IUPAC Name2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
SMILESO=C1C(=Cc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1
InChIInChI=1S/C22H14Br2N2O/c23-17-8-6-15(7-9-17)14-20-21(16-4-2-1-3-5-16)25-26(22(20)27)19-12-10-18(24)11-13-19/h1-14H
InChIKeyBXUXGMBDGZQVQM-UHFFFAOYSA-N
XLogP6.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.18
LogP ≤ 56.05
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

4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
(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
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
(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
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126084590
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-[(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 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one (CID 2854215) is 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one is O=C1C(=Cc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one?
The InChIKey is BXUXGMBDGZQVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2O/c23-17-8-6-15(7-9-17)14-20-21(16-4-2-1-3-5-16)25-26(22(20)27)19-12-10-18(24)11-13-19/h1-14H.
What are the key properties of 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one?
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one has a molecular weight of 482.18 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one is sourced from PubChem (CID 2854215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).