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Molecule
1-(2,4,6-Trichlorophenyl)-3-Amino-5-Pyrazolone
CAS: 27241-31-2 · C9H6Cl3N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27241-31-2
- Molecular Formula
- C9H6Cl3N3O
- Molecular Mass
- 278.53 g/mol
Identifiers
CAS Registry Number
27241-31-2
SMILES
N=C1CC(=O)N(c2c(Cl)cc(Cl)cc2Cl)N1
InChI Key
FOGGKKWSFIESMZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14)
Names and Synonyms
- 1-(2,4,6-Trichlorophenyl)-3-Amino-5-Pyrazolone Systematic Name
- 3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-(2,4,6-trichlorophenyl)- Synonym
- 2-Pyrazolin-5-one, 3-amino-1-(2,4,6-trichlorophenyl)- Synonym
- 5-Amino-2,4-dihydro-2-(2,4,6-trichlorophenyl)-3H-pyrazol-3-one Synonym
- 1-(2,4,6-Trichlorophenyl)-3-anilinopyrazolone Synonym
- 1-(2,4,6-Trichlorophenyl)-3-amino-2-pyrazoline-5-one Synonym
- 1-(2,4,6-Trichlorophenyl)-3-amino-5-pyrazolone Synonym
- NSC 113482 Synonym
- 3-Amino-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one Synonym
- 3-Amino-1-(2,4,6-trichlorophenyl)-2-pyrazolin-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.53 g/mol | CAS Common Chemistry |
| 278.52599999999995 g/mol | RDKit | |
| 278.526 g/mol | RDKit | |
| 278.517 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(N)C1)C=2C(Cl)=CC(Cl)=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FOGGKKWSFIESMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-224 °C | CAS Common Chemistry |
| Name | 1-(2,4,6-Trichlorophenyl)-3-amino-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.190000000000005 Ų | RDKit |
| 56.19 Ų | RDKit | |
| LogP | 2.8653700000000004 | RDKit |
| 2.8654 | RDKit | |
| Molar Refractivity | 64.43740000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 276.95764485200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 278.53 g/mol. Edit any field — others recompute live.
