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Molecule
1,1-Dimethylethyl 2,6-Dihydro-2-(Methylsulfonyl)Pyrrolo[3,4-C]Pyrazole-5(4H)-Carboxylate
CAS: 1226781-82-3 · C11H17N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1226781-82-3
- Molecular Formula
- C11H17N3O4S
- Molecular Mass
- 287.34 g/mol
Identifiers
CAS Registry Number
1226781-82-3
SMILES
CC(C)(C)OC(=O)N1Cc2cn(S(C)(=O)=O)nc2C1
InChI Key
SNEHALFDVXIDSZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)13-5-8-6-14(19(4,16)17)12-9(8)7-13/h6H,5,7H2,1-4H3
Names and Synonyms
- 1,1-Dimethylethyl 2,6-Dihydro-2-(Methylsulfonyl)Pyrrolo[3,4-C]Pyrazole-5(4H)-Carboxylate Synonym
- Pyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid, 2,6-dihydro-2-(methylsulfonyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazole-5(4H)-carboxylate Synonym
- 2-(Methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.34 g/mol | CAS Common Chemistry |
| 287.34100000000007 g/mol | RDKit | |
| 287.341 g/mol | RDKit | |
| 288.342 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2=NN(C=C2C1)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)13-5-8-6-14(19(4,16)17)12-9(8)7-13/h6H,5,7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNEHALFDVXIDSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazole-5(4H)-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.5 Ų | RDKit |
| LogP | 0.9414999999999998 | RDKit |
| 0.9415 | RDKit | |
| Molar Refractivity | 67.94980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| Exact Mass | 287.093977024 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 |
|---|
200 ppm
180
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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.
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MW = 287.34 g/mol. Edit any field — others recompute live.
