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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
Loading 3D structure...
Basic Information
CAS Registry Number:
886230-76-8
Molecular Formula:
C19H20N4O
Molecular Mass:
320.40 g/mol
Names and Synonyms:
3-[(1E)-2-(2-Pyridinyl)Ethenyl]-1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Indazol-6-Amine
1H-Indazol-6-amine, 3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-
3-[(1E)-2-(2-Pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine
(E)-3-[2-(Pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine
Identifiers:
SMILES:
Nc1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
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+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 | 320.40 g/mol | CAS Common Chemistry |
| 320.39600000000013 g/mol | RDKit | |
| 320.16371125999996 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.96 Ų | RDKit |
| LogP | 3.8830000000000027 | RDKit |
| Molar Refractivity | 96.15040000000003 | RDKit |
