3-((4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)-4-hydroxy-5-nitrobenzenesulphonic acid
Basic information
- CAS
24041-30-3- Standard SMILES
CC1=NN(c2ccccc2)C(=O)C1N=Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O- InChIKey
QUANISJMUGIEPC-UHFFFAOYSA-N- Molecular formula
- C16H13N5O7S
- Average molar mass
- 419.4 g/mol
- Monoisotopic mass
- 419.05356894
Names & identifiers
- Preferred name
- 3-((4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)-4-hydroxy-5-nitrobenzenesulphonic acid
- IUPAC
- 4-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-5-nitrobenzenesulfonic acid
- English name
- 3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-4-hydroxy-5-nitrobenzenesulphonic acid
- Molecular formula
- C16H13N5O7S
- Molecular weight
- 419.37
Names & synonyms
24041-30-33-[2-(4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-5-nitrobenzenesulfonic acidEINECS 245-997-53-((4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)-4-hydroxy-5-nitrobenzenesulphonic acidAE-641/00186020QUANISJMUGIEPC-UHFFFAOYSA-NDTXSID201110927NS000513914-hydroxy-3-nitro-5-[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid4-Hydroxy-3-(3-methyl-5-oxo-1-phenyl-2-pyrazolin-4-ylazo)-5-nitrobenzenesulfonic acid3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-4-hydroxy-5-nitrobenzenesulphonic acidBenzenesulfonic acid, 3-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-5-nitro-
Database identifiers
- CAS
24041-30-3- PubChem CID
- 91110
- DTXSID
DTXSID201110927- EC Number
- 245-997-5
- Nikkaji
- J25.299I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 812
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