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1-Isopropyl-1H-Pyrazole
CAS: 18952-87-9 | C6H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18952-87-9
Molecular Formula:
C6H10N2
Molecular Weight:
110.15999999999998 g/mol
Names and Synonyms:
1-Isopropyl-1H-Pyrazole
1-(Propan-2-yl)-1H-pyrazole
1-Propan-2-ylpyrazole
1-Isopropyl-1H-pyrazole
1-Isopropylpyrazole
1-(1-Methylethyl)-1H-pyrazole
Pyrazole, 1-isopropyl-
1H-Pyrazole, 1-(1-methylethyl)-
Identifiers:
SMILES:
CC(C)n1cccn1
InChI:
InChI=1S/C6H10N2/c1-6(2)8-5-3-4-7-8/h3-6H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.82 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.464 | RDKit |
| molecular_mass | 110.16 g/mol | Legacy Database |
| cas-boiling-point | 141-145 °C None | Legacy Database |
| cas-canonical-smile | N1=CC=CN1C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10N2/c1-6(2)8-5-3-4-7-8/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ANMVTDVBEDVFRB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Isopropyl-1H-pyrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.61199999999999 | RDKit |
