Basic information
- CAS
956959-59-4- Standard SMILES
O=C(O)c1cn(Cc2ccccc2)nc1-c1cccnc1- InChIKey
IATVJFJAXPSEFH-UHFFFAOYSA-N- Molecular formula
- C16H13N3O2
- Average molar mass
- 279.29 g/mol
- Monoisotopic mass
- 279.10077667
Names & identifiers
- Preferred name
- 1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
Names & synonyms
1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid956959-59-41-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acidMLS001002228CHEMBL1610211DTXSID301331235HMS2683N20AKOS008965448SMR000368752CS-0221563EN300-09462G27312
Show more names
AB00594887-021-benzyl-3-(3-pyridyl)pyrazole-4-carboxylic acidZ563469571-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylicacid
Database identifiers
- CAS
956959-59-4- PubChem CID
- 2497643
- DTXSID
DTXSID301331235- ChEMBL
CHEMBL1610211
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 357
Experimental & physicochemical properties
Solubility32.7 [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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