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Molecule
3-Amino-5-Methylpyrazole
CAS: 31230-17-8 · C4H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31230-17-8
- Molecular Formula
- C4H7N3
- Molecular Mass
- 97.12 g/mol
Identifiers
CAS Registry Number
31230-17-8
SMILES
Cc1cc(=N)[nH][nH]1
InChI Key
FYTLHYRDGXRYEY-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)
Names and Synonyms
- 3-Amino-5-Methylpyrazole Synonym
- 1H-Pyrazol-3-amine, 5-methyl- Synonym
- Pyrazole, 3-amino-5-methyl- Synonym
- Pyrazole, 3(or 5)-amino-5(or 3)-methyl- Synonym
- 5-Methyl-1H-pyrazol-3-amine Synonym
- 3-Amino-5-methylpyrazole Synonym
- 3-Methyl-5-aminopyrazole Synonym
- 5-Amino-3-methylpyrazole Synonym
- 3-Methyl-5-pyrazolamine Synonym
- 5-Amino-3-methyl-1H-pyrazole Synonym
- 3-Amino-5-methyl-1H-pyrazole Synonym
- 5-Methylpyrazol-3-ylamine Synonym
- 5-Methyl-1H-pyrazol-3-ylamine Synonym
- 5-Methyl-3-aminopyrazole Synonym
- 5-Methyl-2H-pyrazol-3-ylamine Synonym
- 5-Methylpyrazol-3-amine Synonym
- 5-Methyl-3-amino-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.12 g/mol | CAS Common Chemistry |
| 97.12100000000001 g/mol | RDKit | |
| 97.121 g/mol | RDKit | |
| Canonical SMILES | N=1NC(=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=FYTLHYRDGXRYEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 3-Amino-5-methylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.43 Ų | RDKit |
| LogP | 0.13068999999999992 | RDKit |
| 0.1307 | RDKit | |
| Molar Refractivity | 25.7351 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 97.06399722399999 g/mol | RDKit |
| Boiling Point | 213 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 97.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N3.
