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Molecule
1-Methyl-1H-Pyrazol-5-Amine
CAS: 1192-21-8 · C4H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1192-21-8
- Molecular Formula
- C4H7N3
- Molecular Mass
- 97.12 g/mol
Identifiers
CAS Registry Number
1192-21-8
SMILES
Cn1nccc1N
InChI Key
JESRNIJXVIFVOV-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3
Names and Synonyms
- 1-Methyl-1H-Pyrazol-5-Amine Systematic Name
- 1-Methyl-5-aminopyrazole Synonym
- 1H-Pyrazol-5-amine, 1-methyl- Synonym
- Pyrazole, 5-amino-1-methyl- Synonym
- 1-Methyl-1H-pyrazol-5-amine Synonym
- 5-Amino-1-methylpyrazole Synonym
- 2-Methyl-2H-pyrazol-3-ylamine Synonym
- 3-Amino-2-methyl-2H-pyrazole Synonym
- NSC 76510 Synonym
- (1-Methyl-1H-pyrazol-5-yl)amine Synonym
- 5-Amino-1-methyl-1H-pyrazole Synonym
- 2-Methylpyrazol-3-amine Synonym
- 3-Amino-2-methylpyrazole 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 | |
| 98.129 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC=C(N)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JESRNIJXVIFVOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.0023000000000000798 | RDKit |
| 0.0023 | RDKit | |
| Molar Refractivity | 27.620399999999993 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 | 127 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
