Niraxostat
Basic information
- CAS
206884-98-2- Standard SMILES
CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N- InChIKey
AETHRPHBGJAIBT-UHFFFAOYSA-N- Molecular formula
- C16H17N3O3
- Average molar mass
- 299.32 g/mol
- Monoisotopic mass
- 299.12699141
Names & identifiers
- Preferred name
- Niraxostat
- IUPAC
- 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid
- English name
- 1-[3-Cyano-4-(2,2-dimethyl-propoxy)-phenyl]-1H-pyrazole-4-carboxylic acid
- Molecular formula
- C16H17N3O3
- Molecular weight
- 299.32
Names & synonyms
niraxostat206884-98-2PiraxostatY-700246FR6022SDTXSID701747471-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1h-pyrazole-4-carboxylic acid1-(3-cyano-4-(2,2-dimethylpropoxy)phenyl)-1h-pyrazole-4-carboxylic acidniraxostatumRefChem:166004DTXCID1097238Niraxostat [INN]
Show more names
Y 700 - PiraxostatNiraxostat, 10 mM in DMSOAETHRPHBGJAIBT-UHFFFAOYSA-N1H-PYRAZOLE-4-CARBOXYLIC ACID, 1-[3-CYANO-4-(2,2-DIMETHYLPROPOXY)PHENYL]-
Y 7001-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID1-[3-Cyano-4-(2,2-dimethyl-propoxy)-phenyl]-1H-pyrazole-4-carboxylic acidCHEMBL1695261-(3-cyano-4-neopentyloxyphenyl) pyrazole-4-carboxylic acid1-(3-Cyano-4-(neopentyloxy)phenyl)-1H-pyrazole-4-carboxylic acidUNII-246FR6022S
Database identifiers
- CAS
206884-98-2- PubChem CID
- 449035
- DTXSID
DTXSID70174747- ChEMBL
CHEMBL169526- UNII
- 246FR6022S
- Nikkaji
- J1.490.905B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 451
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 500.5 · 500.5±45.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 3.68 · 3.68±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- FDA UNII
- 246 FR6022S · 246FR6022S
Chemistry & industry
Applications
UsesNiraxostat (Y-700; Piraxostat) is an orally active xanthine oxidoreductase (XOR) inhibitor used in the study of hyperuricemia and other diseases in which XOR may be involved[1].
Related reactions
2 records
Compound notes
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