Basic information
- CAS
5761-57-9- Standard SMILES
Cc1cc([N+](=O)[O-])nn1CC(=O)c1ccccc1- InChIKey
QYDWSMYWFNTNGL-UHFFFAOYSA-N- Molecular formula
- C12H11N3O3
- Average molar mass
- 245.23 g/mol
- Monoisotopic mass
- 245.08004122
Names & identifiers
- Preferred name
- ST008431
- IUPAC
- 2-(5-methyl-3-nitropyrazol-1-yl)-1-phenylethanone
Names & synonyms
5761-57-9ST008431DTXSID80350575RefChem:381280DTXCID203016422-(5-methyl-3-nitro-1H-pyrazol-1-yl)-1-phenylethanoneMLS0006796452-(5-methyl-3-nitropyrazol-1-yl)-1-phenylethanoneCHEMBL1534516HMS2769O13AKOS024274909SMR000296880
Show more names
SR-010003008002-(5-methyl-3-nitropyrazolyl)-1-phenylethan-1-oneSR-01000300800-12-(5-Methyl-3-nitro-1H-pyrazol-1-yl)-1-phenylethan-1-one
Database identifiers
- CAS
5761-57-9- PubChem CID
- 683545
- DTXSID
DTXSID80350575- ChEMBL
CHEMBL1534516
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 323
Experimental & physicochemical properties
Solubility33.1 [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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