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Methyl 5-(Aminosulfonyl)-3-Chloro-1-Methyl-1H-Pyrazole-4-Carboxylate
CAS: 100784-27-8 | C6H8ClN3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100784-27-8
Molecular Formula:
C6H8ClN3O4S
Molecular Mass:
253.67 g/mol
Names and Synonyms:
Methyl 5-(Aminosulfonyl)-3-Chloro-1-Methyl-1H-Pyrazole-4-Carboxylate
1H-Pyrazole-4-carboxylic acid, 5-(aminosulfonyl)-3-chloro-1-methyl-, methyl ester
Methyl 5-(aminosulfonyl)-3-chloro-1-methyl-1H-pyrazole-4-carboxylate
3-Chloro-1-methyl-5-sulfamoyl-1H-pyrazole-4-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O
InChI:
InChI=1S/C6H8ClN3O4S/c1-10-5(15(8,12)13)3(4(7)9-10)6(11)14-2/h1-2H3,(H2,8,12,13)
Key Properties
Melting Point
125-126 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.67 g/mol | CAS Common Chemistry |
| 253.667 g/mol | RDKit | |
| 252.992404416 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C(Cl)=NN(C1S(=O)(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8ClN3O4S/c1-10-5(15(8,12)13)3(4(7)9-10)6(11)14-2/h1-2H3,(H2,8,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PVZNZXMAJKZBCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | Methyl 5-(aminosulfonyl)-3-chloro-1-methyl-1H-pyrazole-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.28 Ų | RDKit |
| LogP | -0.4925000000000001 | RDKit |
| Molar Refractivity | 50.93070000000001 | RDKit |
