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3,5-Dimethyl-1H-Pyrazole-1-Propanamine
CAS: 62821-89-0 | C8H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62821-89-0
Molecular Formula:
C8H15N3
Molecular Mass:
153.23 g/mol
Names and Synonyms:
3,5-Dimethyl-1H-Pyrazole-1-Propanamine
1H-Pyrazole-1-propanamine, 3,5-dimethyl-
Pyrazole, 1-(3-aminopropyl)-3,5-dimethyl-
3,5-Dimethyl-1H-pyrazole-1-propanamine
1-(3-Aminopropyl)-3,5-dimethylpyrazole
3-(3,5-Dimethyl-1H-pyrazol-1-yl)propylamine
Identifiers:
SMILES:
Cc1cc(C)n(CCCN)n1
InChI:
InChI=1S/C8H15N3/c1-7-6-8(2)11(10-7)5-3-4-9/h6H,3-5,9H2,1-2H3
Key Properties
Boiling Point
130-131 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.00 g/cm³
CAS Common Chemistry
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 | 153.23 g/mol | CAS Common Chemistry |
| 153.229 g/mol | RDKit | |
| 153.12659748 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9991 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130-131 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=C(C=C(N1CCCN)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N3/c1-7-6-8(2)11(10-7)5-3-4-9/h6H,3-5,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFJVVHQSOQPLOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dimethyl-1H-pyrazole-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 0.8487399999999998 | RDKit |
| Molar Refractivity | 45.37240000000002 | RDKit |
