1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
Basic information
- CAS
100957-85-5- Standard SMILES
CC(C)(C)c1cc(C(=O)O)n(Cc2ccccc2)n1- InChIKey
IJXYLILRNVOJNF-UHFFFAOYSA-N- Molecular formula
- C15H18N2O2
- Average molar mass
- 258.32 g/mol
- Monoisotopic mass
- 258.13682782
Names & identifiers
- Preferred name
- 1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
- IUPAC
- 1-benzyl-3-tert-butylpyrazole-5-carboxylic acid
- English name
- 1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid
- Molecular formula
- C15H18N2O2
- Molecular weight
- 258.32
Names & synonyms
100957-85-51-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acidDTXSID20372534RefChem:228035DTXCID203235661-BENZYL-3-(TERT-BUTYL)-1H-PYRAZOLE-5-CARBOXYLIC ACIDSORT-PGRN interaction inhibitor 12-benzyl-5-tert-butylpyrazole-3-carboxylic acidMFCD020904791H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-SCHEMBL3069753HMS566M01
Show more names
BUTTPARK 153\57-041-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid, 95+%inhibit,PPI,Inhibitor,sortilin,SORTPGRN interaction inhibitor 1,progranulin,PGRN,Neurotensin Receptor,SORT-PGRN interaction inhibitor 1,SORT PGRN interaction inhibitor 1
Maybridge1_0088892-benzyl-5-tert-butyl-2h-pyrazole-3-carboxylic acid1H-Pyrazole-5-carboxylicacid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-FT-0607393Oprea1_179229orb1219195orb1298417CHEMBL4748685
Database identifiers
- CAS
100957-85-5- PubChem CID
- 2744515
- DTXSID
DTXSID20372534- ChEMBL
CHEMBL4748685
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Melting point
- 126 °C · 126 °C
- Boiling point
- 438.4 · 438.4±40.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- Solid
- pka
- 3.69 · 3.69±0.36(Predicted)
- color
- White to off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-36
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Irritant
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesSORT-PGRN interaction inhibitor 1 is a potent inhibitor of the sortilin-progranulin interaction with an IC50 of 2 μM[1].
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…