Basic information
- CAS
96723-23-8- Standard SMILES
CSc1ccc(-n2nc(C(=O)O)c(C(=O)O)c2-c2ccccc2)cc1- InChIKey
IOYOFQSRZOROST-UHFFFAOYSA-N- Molecular formula
- C18H14N2O4S
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.06742811
Names & identifiers
- Preferred name
- 1h-pyrazole-3,4-dicarboxylic Acid, 1-(4-(methylthio)phenyl)-5-phenyl-
- IUPAC
- 1-(4-methylsulfanylphenyl)-5-phenylpyrazole-3,4-dicarboxylic acid
Names & synonyms
1h-pyrazole-3,4-dicarboxylic Acid, 1-(4-(methylthio)phenyl)-5-phenyl-96723-23-8DTXSID602424641-[4-(Methylsulfanyl)phenyl]-5-phenyl-1H-pyrazole-3,4-dicarboxylic acid
Database identifiers
- CAS
96723-23-8- PubChem CID
- 178908
- DTXSID
DTXSID60242464
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 489
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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