Basic information
- CAS
957035-26-6- Standard SMILES
Cc1cc(C)n(Cc2cc(C(=O)O)c3ccccc3n2)n1- InChIKey
FDFSWSNDSXVJNV-UHFFFAOYSA-N- Molecular formula
- C16H15N3O2
- Average molar mass
- 281.31 g/mol
- Monoisotopic mass
- 281.11642673
Names & identifiers
- Preferred name
- 2-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)-4-quinolinecarboxylic acid
- IUPAC
- 2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carboxylic acid
- English name
- 2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]quinoline-4-carboxylic acid
- Molecular formula
- C16H15N3O2
- Molecular weight
- 281.31
Names & synonyms
957035-26-62-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-4-quinolinecarboxylic acid2-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)-4-quinolinecarboxylic acidRefChem:2492812-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]quinoline-4-carboxylic acid2-(3,5-Dimethyl-pyrazol-1-ylmethyl)-quinoline-4-carboxylic acid2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carboxylic acid2-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)quinoline-4-carboxylic acidMFCD049711532-[(3,5-dimethylpyrazolyl)methyl]quinoline-4-carboxylic acidMLS000716832CHEMBL1477970
Show more names
4-Quinolinecarboxylic acid, 2-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-
DTXSID801161023HMS2656A23HNB03526SBB009601STK349868AKOS000302586NCGC00301589-01SMR000278349
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 390
Experimental & physicochemical properties
Solubility>42.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 488.4 · 488.4±45.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 0.83 · 0.83±0.10(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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