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Methanone, (3-Hydroxy-1-Pyrrolidinyl)(4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1)
CAS: 1219976-33-6 | C11H17ClN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1219976-33-6
Molecular Formula:
C11H17ClN4O2
Molecular Mass:
272.74 g/mol
Names and Synonyms:
Methanone, (3-Hydroxy-1-Pyrrolidinyl)(4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1)
Methanone, (3-hydroxy-1-pyrrolidinyl)(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.O=C(c1n[nH]c2c1CNCC2)N1CCC(O)C1
InChI:
InChI=1S/C11H16N4O2.ClH/c16-7-2-4-15(6-7)11(17)10-8-5-12-3-1-9(8)13-14-10;/h7,12,16H,1-6H2,(H,13,14);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 | 272.74 g/mol | CAS Common Chemistry |
| 272.736 g/mol | RDKit | |
| 272.104003464 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=NNC2=C1CNCC2)N3CCC(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N4O2.ClH/c16-7-2-4-15(6-7)11(17)10-8-5-12-3-1-9(8)13-14-10;/h7,12,16H,1-6H2,(H,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WXKRQSVSRNZTNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, (3-hydroxy-1-pyrrolidinyl)(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.25 Ų | RDKit |
| LogP | -0.3160000000000005 | RDKit |
| Molar Refractivity | 67.77370000000002 | RDKit |
