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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 Weight:
152.197 g/mol
Names and Synonyms:
1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Pyrazole
1-(Oxan-2-yl)pyrazole
1-(Oxan-2-yl)-1H-pyrazole
1-(Tetrahydro-pyran-2-yl)-1H-pyrazole
1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole
1H-Pyrazole, 1-(tetrahydro-2H-pyran-2-yl)-
Identifiers:
SMILES:
c1cnn(C2CCCCO2)c1
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.197 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.094963004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 27.05 Ų | RDKit |
| Physical Properties | LogP | 1.5821999999999998 | RDKit |
| molecular_mass | 152.20 g/mol | Legacy Database | |
| cas-canonical-smile | N1=CC=CN1C2OCCCC2 | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=IMZWSOSYNFVECD-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole | Legacy Database | |
| Molar | Molar Refractivity | 41.067000000000014 | RDKit |
