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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
Names and Synonyms:
1,1-Dimethylethyl 2,6-Dihydro-2-(Methylsulfonyl)Pyrrolo[3,4-C]Pyrazole-5(4H)-Carboxylate
Pyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid, 2,6-dihydro-2-(methylsulfonyl)-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazole-5(4H)-carboxylate
2-(Methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1Cc2cn(S(C)(=O)=O)nc2C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 287.34 g/mol | CAS Common Chemistry |
| 287.34100000000007 g/mol | RDKit | |
| 287.093977024 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 67.94980000000004 | RDKit |
