(4-Cyanophenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
Basic information
- CAS
878109-99-0- Standard SMILES
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1ccc(C#N)cc1- InChIKey
NQQHEWYITWSBTP-UHFFFAOYSA-N- Molecular formula
- C20H17N3O2
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.13207679
Names & identifiers
- Preferred name
- (4-Cyanophenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
- IUPAC
- (4-cyanophenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
Names & synonyms
(4-cyanophenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylateMLS001175709CHEMBL1436999DTXSID801327544HMS2881A20AKOS033941632878109-99-0SMR000589377Z25453051(4-cyanophenyl)methyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
Database identifiers
- CAS
878109-99-0- PubChem CID
- 8575477
- DTXSID
DTXSID801327544- ChEMBL
CHEMBL1436999
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 67.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 500
Experimental & physicochemical properties
Solubility5.8 [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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