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Molecule
3,5-Dimethyl-1H-Pyrazole-1-Propanamine
CAS: 62821-89-0 · C8H15N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62821-89-0
- Molecular Formula
- C8H15N3
- Molecular Mass
- 153.23 g/mol
Identifiers
CAS Registry Number
62821-89-0
SMILES
Cc1cc(C)n(CCCN)n1
InChI Key
AFJVVHQSOQPLOC-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N3/c1-7-6-8(2)11(10-7)5-3-4-9/h6H,3-5,9H2,1-2H3
Names and Synonyms
- 3,5-Dimethyl-1H-Pyrazole-1-Propanamine Synonym
- 1H-Pyrazole-1-propanamine, 3,5-dimethyl- Synonym
- Pyrazole, 1-(3-aminopropyl)-3,5-dimethyl- Synonym
- 3,5-Dimethyl-1H-pyrazole-1-propanamine Synonym
- 1-(3-Aminopropyl)-3,5-dimethylpyrazole Synonym
- 3-(3,5-Dimethyl-1H-pyrazol-1-yl)propylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.23 g/mol | CAS Common Chemistry |
| 153.229 g/mol | RDKit | |
| 154.237 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9991 g/cm3 @ 20 °C | 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 |
| 2 | 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 |
| 0.8487 | RDKit | |
| Molar Refractivity | 45.37240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 153.12659748 g/mol | RDKit |
| Boiling Point | 130-131 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 153.23 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15N3.
