4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one

C11H11BrN4O — CID 1492548

IUPAC4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN4O/c1-7-10(11(17)16(2)15-7)14-13-9-5-3-8(12)4-6-9/h3-6,15H,1-2H3/b14-13+
InChIKeyTXQWVKLXUAYWHZ-BUHFOSPRSA-N
MW295.14 g/mol
LogP3.20
Rot. Bonds2

About 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 1492548) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID1492548
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN4O/c1-7-10(11(17)16(2)15-7)14-13-9-5-3-8(12)4-6-9/h3-6,15H,1-2H3/b14-13+
InChIKeyTXQWVKLXUAYWHZ-BUHFOSPRSA-N
XLogP3.20
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.20
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

2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864742
4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 135976122
5-amino-2-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 1494897
5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 137274070
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 3988169
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 140692156
4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
CID 136864900
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one
CID 136650469
4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 4206724
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 1492548) is 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1/N=N/c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is TXQWVKLXUAYWHZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-7-10(11(17)16(2)15-7)14-13-9-5-3-8(12)4-6-9/h3-6,15H,1-2H3/b14-13+.
What are the key properties of 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 295.14 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 1492548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).