Basic information
- CAS
956505-20-7- Standard SMILES
NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1- InChIKey
NJJQJCMLMUBNQG-UHFFFAOYSA-N- Molecular formula
- C16H13N3O3S
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.06776246
Names & identifiers
- Preferred name
- (2-Amino-2-oxoethyl) 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
- IUPAC
- (2-amino-2-oxoethyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
Names & synonyms
(2-amino-2-oxoethyl) 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylateMLS000771235CHEMBL1894215DTXSID201327760HMS2690J14AKOS002446724956505-20-7SMR000376132AB00578921-02Z159457832-Amino-2-oxoethyl 1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylate
Database identifiers
- CAS
956505-20-7- PubChem CID
- 2575240
- DTXSID
DTXSID201327760- ChEMBL
CHEMBL1894215
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 442
Experimental & physicochemical properties
Solubility14.2 [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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