1h-pyrazole-3,4-dicarboxylic Acid, 1-(4-(diethylaminosulfonyl)phenyl)-5-phenyl-

HCID 176563

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Basic information

CAS: 96734-47-3
Standard SMILES: CCN(CC)S(=O)(=O)c1ccc(-n2nc(C(=O)O)c(C(=O)O)c2-c2ccccc2)cc1
InChIKey: MRLLZBYTSIQPTQ-UHFFFAOYSA-N
Molecular formula: C21H21N3O6S
Average molar mass: 443.5 g/mol
Monoisotopic mass: 443.11510657

Names & identifiers

Preferred name: 1h-pyrazole-3,4-dicarboxylic Acid, 1-(4-(diethylaminosulfonyl)phenyl)-5-phenyl-
IUPAC: 1-[4-(diethylsulfamoyl)phenyl]-5-phenylpyrazole-3,4-dicarboxylic acid

Names & synonyms

1h-pyrazole-3,4-dicarboxylic Acid, 1-(4-(diethylaminosulfonyl)phenyl)-5-phenyl-96734-47-3DTXSID702424751-[4-(Diethylsulfamoyl)phenyl]-5-phenyl-1H-pyrazole-3,4-dicarboxylic acid

Database identifiers

CAS: 96734-47-3
PubChem CID: 176563
DTXSID: DTXSID70242475

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 138 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 31
Formal charge: 0
Complexity: 737

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