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Molecule
Methanone, (3,4-Dihydro-2(1H)-Isoquinolinyl)(4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1)
CAS: 1219957-23-9 · C16H19ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1219957-23-9
- Molecular Formula
- C16H19ClN4O
- Molecular Mass
- 318.81 g/mol
Identifiers
CAS Registry Number
1219957-23-9
SMILES
Cl.O=C(c1n[nH]c2c1CNCC2)N1CCc2ccccc2C1
InChI Key
VNVJXAIRKYYHLT-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N4O.ClH/c21-16(15-13-9-17-7-5-14(13)18-19-15)20-8-6-11-3-1-2-4-12(11)10-20;/h1-4,17H,5-10H2,(H,18,19);1H
Names and Synonyms
- Methanone, (3,4-Dihydro-2(1H)-Isoquinolinyl)(4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1) Synonym
- Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.81 g/mol | CAS Common Chemistry |
| 318.80800000000005 g/mol | RDKit | |
| 318.808 g/mol | RDKit | |
| 319.813 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=NNC2=C1CNCC2)N3CC=4C=CC=CC4CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N4O.ClH/c21-16(15-13-9-17-7-5-14(13)18-19-15)20-8-6-11-3-1-2-4-12(11)10-20;/h1-4,17H,5-10H2,(H,18,19);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VNVJXAIRKYYHLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.02 Ų | RDKit |
| 56.47 Ų | chempirical lib | |
| LogP | 1.6757 | RDKit |
| Molar Refractivity | 86.13290000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 318.124738908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| 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 = 318.81 g/mol. Edit any field — others recompute live.
