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Molecule
1,3-Dimethyl-1H-Pyrazol-5-Amine
CAS: 3524-32-1 · C5H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3524-32-1
- Molecular Formula
- C5H9N3
- Molecular Mass
- 111.15 g/mol
Identifiers
CAS Registry Number
3524-32-1
SMILES
Cc1cc(N)n(C)n1
InChI Key
ZFDGMMZLXSFNFU-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N3/c1-4-3-5(6)8(2)7-4/h3H,6H2,1-2H3
Names and Synonyms
- 1,3-Dimethyl-1H-Pyrazol-5-Amine Synonym
- 1H-Pyrazol-5-amine, 1,3-dimethyl- Synonym
- Pyrazole, 5-amino-1,3-dimethyl- Synonym
- 1,3-Dimethyl-1H-pyrazol-5-amine Synonym
- 5-Amino-1,3-dimethylpyrazole Synonym
- 5-Amino-1,3-dimethyl-1H-pyrazole Synonym
- 1,3-Dimethyl-5-aminopyrazole Synonym
- 1,3-Dimethyl-5-pyrazolamine Synonym
- 1,3-Dimethyl-5-amino-1H-pyrazole Synonym
- 2,5-Dimethyl-2H-pyrazol-3-ylamine Synonym
- 3-Amino-2,5-dimethyl-2H-pyrazole Synonym
- (1,3-Dimethyl-1H-pyrazol-5-yl)amine Synonym
- 2,5-Dimethylpyrazol-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.15 g/mol | CAS Common Chemistry |
| 111.14800000000002 g/mol | RDKit | |
| 111.148 g/mol | RDKit | |
| 112.156 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(C=C(N)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N3/c1-4-3-5(6)8(2)7-4/h3H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFDGMMZLXSFNFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C | CAS Common Chemistry |
| Name | 1,3-Dimethyl-1H-pyrazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 0.31072 | RDKit |
| 0.3107 | RDKit | |
| 0.34 | chempirical lib | |
| Molar Refractivity | 32.35739999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 111.07964728799999 g/mol | RDKit |
| Boiling Point | 121-123 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 111.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9N3.
