4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C17H15BrN4O — CID 3107534

IUPAC4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1Br
InChIInChI=1S/C17H15BrN4O/c1-11-8-9-13(10-15(11)18)19-20-16-12(2)21-22(17(16)23)14-6-4-3-5-7-14/h3-10,21H,1-2H3/b20-19+
InChIKeyFIOXXJHQUXTNTR-FMQUCBEESA-N
MW371.24 g/mol
LogP4.96
Rot. Bonds3

About 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3107534) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3107534
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC Name4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1Br
InChIInChI=1S/C17H15BrN4O/c1-11-8-9-13(10-15(11)18)19-20-16-12(2)21-22(17(16)23)14-6-4-3-5-7-14/h3-10,21H,1-2H3/b20-19+
InChIKeyFIOXXJHQUXTNTR-FMQUCBEESA-N
XLogP4.96
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-5-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 626055
(4Z)-4-[2-(2,4-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 703794
(4E)-5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenylpyrazol-3-one
CID 786618
2-(3-bromo-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 83559197
4-[2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile
CID 708168
(4E)-5-methyl-4-[2-(3-methylphenyl)hydrazinylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 811779
4-Benzylidene-1-(3-bromo-phenyl)-pyrazolidine-3,5-dione
CID 696240
1,3-Diphenyl-1H-pyrazole-4,5-dione 4-((4-methylphenyl)hydrazone)
CID 3109308
3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5(4H)-one
CID 139061888
4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one
CID 139237975
(4E)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione
CID 696237
3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4,5-dione 4-[(4-bromophenyl)hydrazone]
CID 2850179

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3107534) is 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is FIOXXJHQUXTNTR-FMQUCBEESA-N. The full InChI is InChI=1S/C17H15BrN4O/c1-11-8-9-13(10-15(11)18)19-20-16-12(2)21-22(17(16)23)14-6-4-3-5-7-14/h3-10,21H,1-2H3/b20-19+.
What are the key properties of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 371.24 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3107534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).