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

C16H12BrClN4O — CID 3866278

IUPAC4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H12BrClN4O/c1-10-15(20-19-11-7-8-13(17)14(18)9-11)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,21H,1H3/b20-19+
InChIKeyXSYMNCWZSSRZIX-FMQUCBEESA-N
MW391.66 g/mol
LogP5.31
Rot. Bonds3

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

4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3866278) has the molecular formula C16H12BrClN4O and a molecular weight of 391.66 g/mol. Its IUPAC name is 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3866278
Molecular FormulaC16H12BrClN4O
Molecular Weight391.66 g/mol
Exact Mass389.99
IUPAC Name4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H12BrClN4O/c1-10-15(20-19-11-7-8-13(17)14(18)9-11)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,21H,1H3/b20-19+
InChIKeyXSYMNCWZSSRZIX-FMQUCBEESA-N
XLogP5.31
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.31
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'}

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Related Compounds

4-[2-(4-Bromo-3-chlorophenyl)hydrazinyl]-5-methylpyrazol-3-one
CID 681349
(4Z)-4-[(4-chlorophenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one
CID 748661
4-[(3-Chloro-phenyl)-hydrazono]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 748662
(4E)-5-methyl-2-phenyl-4-[2-(2,4,6-tribromophenyl)hydrazinylidene]-2,4-dihydro-3H-pyrazol-3-one
CID 3107524
4-((2-Chlorophenyl)diazenyl)-3-methyl-1-phenyl-1H-pyrazol-5-OL
CID 721473
4-[2-(4-chlorophenyl)hydrazinylidene]-2-phenyl-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 321119
1-(4-Bromo-3-chlorophenyl)-3-trifluoromethyl-4-allyl-5-pyrazolone
CID 21272881
(4Z)-4-[2-(2,5-dichlorophenyl)hydrazinylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 2848498
4-{[(4-Bromophenyl)amino]azamethylene}-1-phenyl-3-(trifluoromethyl)-1,2-diazol in-5-one
CID 3650777
2-(3-chlorophenyl)-4-[(2-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135672403
2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135672404
2-(3-chlorophenyl)-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135672405

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3866278) is 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is XSYMNCWZSSRZIX-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12BrClN4O/c1-10-15(20-19-11-7-8-13(17)14(18)9-11)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,21H,1H3/b20-19+.
What are the key properties of 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 391.66 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3866278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).