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Molecule
3-[(1E)-2-(2-Pyridinyl)Ethenyl]-1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Indazol-6-Amine
CAS: 886230-76-8 · C19H20N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 886230-76-8
- Molecular Formula
- C19H20N4O
- Molecular Mass
- 320.40 g/mol
Identifiers
CAS Registry Number
886230-76-8
SMILES
Nc1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
InChI Key
NSPUYMWXWXSVAJ-CSKARUKUNA-N
InChI
InChI=1/C19H20N4O/c20-14-7-9-16-17(10-8-15-5-1-3-11-21-15)22-23(18(16)13-14)19-6-2-4-12-24-19/h1,3,5,7-11,13,19H,2,4,6,12,20H2/b10-8+
Names and Synonyms
- 3-[(1E)-2-(2-Pyridinyl)Ethenyl]-1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Indazol-6-Amine Systematic Name
- 1H-Indazol-6-amine, 3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)- Synonym
- 3-[(1E)-2-(2-Pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine Synonym
- (E)-3-[2-(Pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.40 g/mol | CAS Common Chemistry |
| 320.39600000000013 g/mol | RDKit | |
| 320.396 g/mol | RDKit | |
| 321.404 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CC=CC1C=CC2=NN(C=3C=C(N)C=CC23)C4OCCCC4 | CAS Common Chemistry |
| InChI | InChI=1/C19H20N4O/c20-14-7-9-16-17(10-8-15-5-1-3-11-21-15)22-23(18(16)13-14)19-6-2-4-12-24-19/h1,3,5,7-11,13,19H,2,4,6,12,20H2/b10-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=NSPUYMWXWXSVAJ-CSKARUKUNA-N | CAS Common Chemistry |
| Name | 3-[(1E)-2-(2-Pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.96 Ų | RDKit |
| 71.97 Ų | chempirical lib | |
| LogP | 3.8830000000000027 | RDKit |
| 3.883 | RDKit | |
| Molar Refractivity | 96.15040000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 320.16371125999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
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| Shift (ppm) | DEPT | Assignment |
|---|
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 = 320.40 g/mol. Edit any field — others recompute live.
