4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one

C12H11BrN4OS — CID 136650469

IUPAC4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one
SMILESCC(=S)n1[nH]c(C)c(/N=N/c2cccc(Br)c2)c1=O
InChIInChI=1S/C12H11BrN4OS/c1-7-11(12(18)17(16-7)8(2)19)15-14-10-5-3-4-9(13)6-10/h3-6,16H,1-2H3/b15-14+
InChIKeyAWCYEOVVSYWURZ-CCEZHUSRSA-N
MW339.22 g/mol
LogP3.86
Rot. Bonds2

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

4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one (PubChem CID 136650469) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one
PubChem CID136650469
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one
SMILESCC(=S)n1[nH]c(C)c(/N=N/c2cccc(Br)c2)c1=O
InChIInChI=1S/C12H11BrN4OS/c1-7-11(12(18)17(16-7)8(2)19)15-14-10-5-3-4-9(13)6-10/h3-6,16H,1-2H3/b15-14+
InChIKeyAWCYEOVVSYWURZ-CCEZHUSRSA-N
XLogP3.86
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 4206724
4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 687000
2-(2-chlorophenyl)-4-[(3-chlorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135981142
4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 1492548
trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
CID 135800784
5-[(3-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propylpyridine-3-carbonitrile
CID 135835967
5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3743456
N-(3-bromophenyl)iminomethanesulfonamide
CID 162405145
3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
CID 135789084
(3-bromophenyl)-(2-methylphenyl)diazene
CID 563793
5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 2838724
2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864742

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one (CID 136650469) is 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one is CC(=S)n1[nH]c(C)c(/N=N/c2cccc(Br)c2)c1=O.
What is the InChIKey of 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is AWCYEOVVSYWURZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-7-11(12(18)17(16-7)8(2)19)15-14-10-5-3-4-9(13)6-10/h3-6,16H,1-2H3/b15-14+.
What are the key properties of 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one?
4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 339.22 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136650469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).