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Molecule
Methyl 5-(Aminosulfonyl)-3-Chloro-1-Methyl-1H-Pyrazole-4-Carboxylate
CAS: 100784-27-8 · C6H8ClN3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100784-27-8
- Molecular Formula
- C6H8ClN3O4S
- Molecular Mass
- 253.67 g/mol
Identifiers
CAS Registry Number
100784-27-8
SMILES
COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O
InChI Key
PVZNZXMAJKZBCU-UHFFFAOYSA-N
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)
Names and Synonyms
- Methyl 5-(Aminosulfonyl)-3-Chloro-1-Methyl-1H-Pyrazole-4-Carboxylate Synonym
- 1H-Pyrazole-4-carboxylic acid, 5-(aminosulfonyl)-3-chloro-1-methyl-, methyl ester Synonym
- Methyl 5-(aminosulfonyl)-3-chloro-1-methyl-1H-pyrazole-4-carboxylate Synonym
- 3-Chloro-1-methyl-5-sulfamoyl-1H-pyrazole-4-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.67 g/mol | CAS Common Chemistry |
| 253.667 g/mol | RDKit | |
| 254.665 g/mol | chempirical lib | |
| 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 |
| 5 | 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 |
| -0.4925 | RDKit | |
| Molar Refractivity | 50.93070000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 252.992404416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 253.67 g/mol. Edit any field — others recompute live.
