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Molecule
1-(2,4,6-Trichlorophenyl)-3-(2-Chloro-5-Aminoanilino)-5-Pyrazolinone
CAS: 53411-33-9 · C15H10Cl4N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53411-33-9
- Molecular Formula
- C15H10Cl4N4O
- Molecular Mass
- 404.08 g/mol
Identifiers
CAS Registry Number
53411-33-9
SMILES
Nc1ccc(Cl)c(N=C2CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChI Key
LDWDFXXBUGPHRO-UHFFFAOYSA-N
InChI
InChI=1S/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22)
Names and Synonyms
- 1-(2,4,6-Trichlorophenyl)-3-(2-Chloro-5-Aminoanilino)-5-Pyrazolinone Synonym
- 3H-Pyrazol-3-one, 5-[(5-amino-2-chlorophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)- Synonym
- 5-[(5-Amino-2-chlorophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-3H-pyrazol-3-one Synonym
- 1-(2,4,6-Trichlorophenyl)-3-(2-chloro-5-aminoanilino)-5-pyrazolone Synonym
- 1-(2,4,6-Trichlorophenyl)-3-(2-chloro-5-aminoanilino)-5-pyrazolinone Synonym
- 3-(5-Amino-2-chloroanilino)-1-(2,4,6-trichlorophenyl)-5-pyrazolone Synonym
- 1-(2,4,6-Trichlorophenyl)-3-(5-amino-2-chloroanilino)-5-pyrazolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.08 g/mol | CAS Common Chemistry |
| 404.08400000000006 g/mol | RDKit | |
| 404.084 g/mol | RDKit | |
| 404.072 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(NC2=CC(N)=CC=C2Cl)C1)C=3C(Cl)=CC(Cl)=CC3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=LDWDFXXBUGPHRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-238 °C | CAS Common Chemistry |
| Name | 1-(2,4,6-Trichlorophenyl)-3-(2-chloro-5-aminoanilino)-5-pyrazolinone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.72 Ų | RDKit |
| 70.49 Ų | chempirical lib | |
| LogP | 4.853900000000001 | RDKit |
| 4.8539 | RDKit | |
| Molar Refractivity | 99.6701 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 401.96087166 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 404.08 g/mol. Edit any field — others recompute live.
