Basic information
- CAS
58332-40-4- Standard SMILES
Cc1cc(=O)[nH]n1-c1ccc([N+](=O)[O-])cc1- InChIKey
CIZYXFOTWNJIQM-UHFFFAOYSA-N- Molecular formula
- C10H9N3O3
- Average molar mass
- 219.2 g/mol
- Monoisotopic mass
- 219.06439116
Names & identifiers
- Preferred name
- 5-Methyl-1-(4-nitrophenyl)-1,2-dihydro-3h-pyrazol-3-one
- IUPAC
- 3-methyl-2-(4-nitrophenyl)-1H-pyrazol-5-one
- English name
- 3-Methyl-2-(4-nitrophenyl)-3-pyrazolin-5-one
- Molecular formula
- C10H9N3O3
- Molecular weight
- 219.2
Names & synonyms
58332-40-45-methyl-1-(4-nitrophenyl)-1,2-dihydro-3h-pyrazol-3-oneDTXSID20303388RefChem:303935DTXCID402545205-Methyl-1-(4-nitrophenyl)-1H-pyrazol-3(2H)-oneNSC158108SCHEMBL10373537AKOS024333265NSC-1581083-Methyl-2-(4-nitrophenyl)-3-pyrazolin-5-one3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-1-(4-nitrophenyl)-
Database identifiers
- CAS
58332-40-4- PubChem CID
- 292385
- DTXSID
DTXSID20303388
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Melting point
- 260 °C · >260 °C
- Density
- 1.373 · 1.373±0.06 g/cm3(Predicted)
- pka
- 7.51 · 7.51±0.70(Predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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