Basic information
- CAS
110799-31-0- Standard SMILES
Cc1cc(S(=O)(=O)O)ccc1N1N=C(C(=O)O)C(N=Nc2cc(N)ccc2S(=O)(=O)O)C1=O- InChIKey
XBOXVYRHLAYMKZ-UHFFFAOYSA-N- Molecular formula
- C17H15N5O9S2
- Average molar mass
- 497.5 g/mol
- Monoisotopic mass
- 497.03111942
Names & identifiers
- Preferred name
- 4-[2-(5-Amino-2-sulfophenyl)diazenyl]-4,5-dihydro-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazole-3-carboxylic acid
- IUPAC
- 4-[(5-amino-2-sulfophenyl)diazenyl]-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Names & synonyms
DTXSID101107781110799-31-04-[2-(5-Amino-2-sulfophenyl)diazenyl]-4,5-dihydro-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazole-3-carboxylic acid
Database identifiers
- CAS
110799-31-0- PubChem CID
- 165367347
- DTXSID
DTXSID101107781- EC Number
- 601-003-5
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 246 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 1,060
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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