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1H-Pyrazolo[4,3-C]Pyridine-3-Carboxamide, 4,5,6,7-Tetrahydro-N-(2-Hydroxyethyl)-N-Methyl-, Hydrochloride (1:1)
CAS: 1219976-29-0 | C10H17ClN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1219976-29-0
Molecular Formula:
C10H17ClN4O2
Molecular Mass:
260.73 g/mol
Names and Synonyms:
1H-Pyrazolo[4,3-C]Pyridine-3-Carboxamide, 4,5,6,7-Tetrahydro-N-(2-Hydroxyethyl)-N-Methyl-, Hydrochloride (1:1)
1H-Pyrazolo[4,3-c]pyridine-3-carboxamide, 4,5,6,7-tetrahydro-N-(2-hydroxyethyl)-N-methyl-, hydrochloride (1:1)
Identifiers:
SMILES:
CN(CCO)C(=O)c1n[nH]c2c1CNCC2.Cl
InChI:
InChI=1S/C10H16N4O2.ClH/c1-14(4-5-15)10(16)9-7-6-11-3-2-8(7)12-13-9;/h11,15H,2-6H2,1H3,(H,12,13);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 |
|---|
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 | 260.73 g/mol | CAS Common Chemistry |
| 260.72499999999997 g/mol | RDKit | |
| 260.104003464 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=NNC2=C1CNCC2)N(C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N4O2.ClH/c1-14(4-5-15)10(16)9-7-6-11-3-2-8(7)12-13-9;/h11,15H,2-6H2,1H3,(H,12,13);1H | CAS Common Chemistry |
| InChI Key | InChIKey=RASRXDGJZGGEIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazolo[4,3-c]pyridine-3-carboxamide, 4,5,6,7-tetrahydro-N-(2-hydroxyethyl)-N-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.25 Ų | RDKit |
| LogP | -0.4585000000000003 | RDKit |
| Molar Refractivity | 65.29270000000002 | RDKit |
