Back to Search
Molecule
1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Pyrazole
CAS: 449758-17-2 · C8H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 449758-17-2
- Molecular Formula
- C8H12N2O
- Molecular Mass
- 152.20 g/mol
Identifiers
CAS Registry Number
449758-17-2
SMILES
c1cnn(C2CCCCO2)c1
InChI Key
IMZWSOSYNFVECD-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2
Names and Synonyms
- 1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 1-(tetrahydro-2H-pyran-2-yl)- Synonym
- 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole Synonym
- 1-(Tetrahydro-pyran-2-yl)-1H-pyrazole Synonym
- 1-(Oxan-2-yl)-1H-pyrazole Synonym
- 1-(Oxan-2-yl)pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.20 g/mol | CAS Common Chemistry |
| 152.197 g/mol | RDKit | |
| 153.205 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC=CN1C2OCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IMZWSOSYNFVECD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 1.5821999999999998 | RDKit |
| 1.5822 | RDKit | |
| Molar Refractivity | 41.067000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 152.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 152.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O.
