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Molecule
3-Methyl-1-(3-Sulfamidophenyl)-5-Pyrazolone
CAS: 89-29-2 · C10H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-29-2
- Molecular Formula
- C10H11N3O3S
- Molecular Mass
- 253.28 g/mol
Identifiers
CAS Registry Number
89-29-2
SMILES
CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)C1
InChI Key
ASVVGQURNHNITH-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3O3S/c1-7-5-10(14)13(12-7)8-3-2-4-9(6-8)17(11,15)16/h2-4,6H,5H2,1H3,(H2,11,15,16)
Names and Synonyms
- 3-Methyl-1-(3-Sulfamidophenyl)-5-Pyrazolone Synonym
- Benzenesulfonamide, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- Synonym
- Benzenesulfonamide, m-(3-methyl-5-oxo-2-pyrazolin-1-yl)- Synonym
- 3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonamide Synonym
- m-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonamide Synonym
- 1-(3-Sulfamoylphenyl)-3-methyl-5-pyrazolone Synonym
- 3-Methyl-1-(3-sulfamoylphenyl)-5-pyrazolone Synonym
- NSC 15355 Synonym
- 3-(3-Methyl-5-oxo-4,5-dihydropyrazol-1-yl)benzenesulfonamide Synonym
- 1-(3-Aminosulfonylphenyl)-3-methyl-5-pyrazolone Synonym
- 3-Methyl-1-(3-sulfamidophenyl)-5-pyrazolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.28 g/mol | CAS Common Chemistry |
| 253.28299999999993 g/mol | RDKit | |
| 253.283 g/mol | RDKit | |
| 253.276 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC=CC(=C2)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3O3S/c1-7-5-10(14)13(12-7)8-3-2-4-9(6-8)17(11,15)16/h2-4,6H,5H2,1H3,(H2,11,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ASVVGQURNHNITH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-(3-sulfamidophenyl)-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.82999999999998 Ų | RDKit |
| 92.83 Ų | RDKit | |
| LogP | 0.4466 | RDKit |
| Molar Refractivity | 63.02720000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 253.052112212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 253.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N3O3S.
