Basic information
- CAS
93918-02-6- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1cc(C)cc([N+](=O)[O-])c1O- InChIKey
UIJUXOCLYPFXDN-UHFFFAOYSA-N- Molecular formula
- C17H15N5O7S
- Average molar mass
- 433.4 g/mol
- Monoisotopic mass
- 433.06921901
Names & identifiers
- Preferred name
- p-(4,5-Dihydro-4-((2-hydroxy-5-methyl-3-nitrophenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid
- IUPAC
- 4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- English name
- p-[4,5-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- Molecular formula
- C17H15N5O7S
- Molecular weight
- 433.4
Names & synonyms
EINECS 299-883-593918-02-6p-(4,5-Dihydro-4-((2-hydroxy-5-methyl-3-nitrophenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidUIJUXOCLYPFXDN-UHFFFAOYSA-NDTXSID001106635NS000917664-[4,5-Dihydro-4-[2-(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acidp-[4,5-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid4-[[4,5-Dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol]-1-yl]benzenesulfonic acid
Database identifiers
- CAS
93918-02-6- PubChem CID
- 112463
- DTXSID
DTXSID001106635- EC Number
- 299-883-5
- Nikkaji
- J318.651B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 842
Physicochemical properties
- Density
- 1.659 · 1.659±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.547 · -0.547±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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