2-[3-Oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid
Basic information
- CAS
700350-75-0- Standard SMILES
CCCCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O- InChIKey
VNWDGQMXXIEUAP-UHFFFAOYSA-N- Molecular formula
- C18H23N3O3
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.1739416
Names & identifiers
- Preferred name
- 2-[3-Oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid
- IUPAC
- 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid
Names & synonyms
2-{3-oxo-3-[(1-phenyl-1H-pyrazol-3-yl)amino]propyl}hexanoic acid2-(3-oxo-3-((1-phenyl-1H-pyrazol-3-yl)amino)propyl)hexanoic acid2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid700350-75-0MLS000806867CHEMBL1562254DTXSID901331126HMS2751G23STK546937AKOS001490520AKOS021621221SMR000414680
Show more names
SR-01000084710SR-01000084710-12-[2-(1-Phenyl-1H-pyrazol-3-ylcarbamoyl)-ethyl]-hexanoic acid
Database identifiers
- CAS
700350-75-0- PubChem CID
- 3756553
- DTXSID
DTXSID901331126- ChEMBL
CHEMBL1562254
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 410
Experimental & physicochemical properties
Solubility34.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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