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Methanone, 1-Pyrrolidinyl(4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1)
CAS: 1219976-21-2 | C11H17ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1219976-21-2
Molecular Formula:
C11H17ClN4O
Molecular Mass:
256.74 g/mol
Names and Synonyms:
Methanone, 1-Pyrrolidinyl(4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1)
Methanone, 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)N1CCCC1
InChI:
InChI=1S/C11H16N4O.ClH/c16-11(15-5-1-2-6-15)10-8-7-12-4-3-9(8)13-14-10;/h12H,1-7H2,(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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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 | 256.74 g/mol | CAS Common Chemistry |
| 256.73699999999997 g/mol | RDKit | |
| 256.109088844 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=NNC2=C1CNCC2)N3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N4O.ClH/c16-11(15-5-1-2-6-15)10-8-7-12-4-3-9(8)13-14-10;/h12H,1-7H2,(H,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KJYARHNCDGZKCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, 1-pyrrolidinyl(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.02 Ų | RDKit |
| LogP | 0.7131999999999998 | RDKit |
| Molar Refractivity | 66.38390000000003 | RDKit |
