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Molecule
Pyrazosulfuron-Ethyl
CAS: 93697-74-6 · C14H18N6O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93697-74-6
- Molecular Formula
- C14H18N6O7S
- Molecular Mass
- 414.40 g/mol
Identifiers
CAS Registry Number
93697-74-6
SMILES
CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI Key
BGNQYGRXEXDAIQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
Names and Synonyms
- Pyrazosulfuron-Ethyl Synonym
- 1H-Pyrazole-4-carboxylic acid, 5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, ethyl ester Synonym
- Pyrazosulfuron-ethyl Synonym
- Agreen Synonym
- Sirius Synonym
- Ethyl 5-(4,6-dimethoxy pyrimidine-2-ylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate Synonym
- Ethyl-5-(4,6-dimethoxypyrimidin-2-ylcarbamoyl sulfamoyl)-1-methylpyrazole-4-carboxylate Synonym
- Saathi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.40 g/mol | CAS Common Chemistry |
| 414.4000000000002 g/mol | RDKit | |
| 414.4 g/mol | RDKit | |
| 415.401 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22) | CAS Common Chemistry |
| InChI Key | InChIKey=BGNQYGRXEXDAIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5 °C | CAS Common Chemistry |
| Name | Pyrazosulfuron-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.11999999999995 Ų | RDKit |
| 167.12 Ų | RDKit | |
| LogP | -0.07199999999999829 | RDKit |
| -0.072 | RDKit | |
| Molar Refractivity | 94.34580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| Exact Mass | 414.095767916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
External Resources
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MW = 414.40 g/mol. Edit any field — others recompute live.
