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Molecule
5-Amino-2-Methyl-2H-Pyrazole-3-Carboxylic Acid Methyl Ester
CAS: 89088-56-2 · C6H9N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89088-56-2
- Molecular Formula
- C6H9N3O2
- Molecular Mass
- 155.16 g/mol
Identifiers
CAS Registry Number
89088-56-2
SMILES
COC(=O)c1cc(=N)[nH]n1C
InChI Key
IPYMLHZUKGMYTP-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O2/c1-9-4(6(10)11-2)3-5(7)8-9/h3H,1-2H3,(H2,7,8)
Names and Synonyms
- 5-Amino-2-Methyl-2H-Pyrazole-3-Carboxylic Acid Methyl Ester Synonym
- 1H-Pyrazole-5-carboxylic acid, 3-amino-1-methyl-, methyl ester Synonym
- 5-Amino-2-methyl-2H-pyrazole-3-carboxylic acid methyl ester Synonym
- 3-Amino-1-methyl-1H-pyrazole-5-carboxylic acid methyl ester Synonym
- Methyl 3-amino-1-methyl-1H-pyrazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.16 g/mol | CAS Common Chemistry |
| 155.15699999999998 g/mol | RDKit | |
| 155.157 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(=NN1C)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2/c1-9-4(6(10)11-2)3-5(7)8-9/h3H,1-2H3,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IPYMLHZUKGMYTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 5-Amino-2-methyl-2H-pyrazole-3-carboxylic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.87 Ų | RDKit |
| LogP | -0.38073000000000023 | RDKit |
| -0.3807 | RDKit | |
| Molar Refractivity | 36.957899999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 155.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 155.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O2.
