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Molecule
1-(4-Nitrophenyl)-3-Methyl-5-Pyrazolone
CAS: 6402-09-1 · C10H9N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6402-09-1
- Molecular Formula
- C10H9N3O3
- Molecular Mass
- 219.20 g/mol
Identifiers
CAS Registry Number
6402-09-1
SMILES
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1
InChI Key
MYPAMGFTHVEING-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-5H,6H2,1H3
Names and Synonyms
- 1-(4-Nitrophenyl)-3-Methyl-5-Pyrazolone Systematic Name
- 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)- Synonym
- 2-Pyrazolin-5-one, 3-methyl-1-(p-nitrophenyl)- Synonym
- 2,4-Dihydro-5-methyl-2-(4-nitrophenyl)-3H-pyrazol-3-one Synonym
- 3-Methyl-N′-(p-nitrophenyl)-5-pyrazolone Synonym
- 1-p-Nitrophenyl-3-methyl-5-pyrazolone Synonym
- 3-Methyl-1-(4-nitrophenyl)-5-pyrazolone Synonym
- 3-Methyl-1-(4-nitrophenyl)-2-pyrazolin-5-one Synonym
- 1-(4-Nitrophenyl)-3-methyl-5-pyrazolone Synonym
- NSC 15353 Synonym
- 1-(4-Nitrophenyl)-3-methyl-2-pyrazolin-5-one Synonym
- 2,4-Dihydro-2-(p-nitrophenyl)-5-methyl-3H-pyrazol-3-one Synonym
- 3-Methyl-1-(4-nitrophenyl)-1H-pyrazol-5(4H)-one Synonym
- 3-Methyl-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.20 g/mol | CAS Common Chemistry |
| 219.19999999999996 g/mol | RDKit | |
| 219.2 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC=C(C=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYPAMGFTHVEING-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | 1-(4-Nitrophenyl)-3-methyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.81 Ų | RDKit |
| 70.74 Ų | chempirical lib | |
| LogP | 1.7073999999999998 | RDKit |
| 1.7074 | RDKit | |
| Molar Refractivity | 58.30840000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 219.064391148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 219.20 g/mol. Edit any field — others recompute live.
