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Molecule
5-Methyl-1H-Pyrazole-3-Carboxylic Acid
CAS: 402-61-9 · C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 402-61-9
- Molecular Formula
- C5H6N2O2
- Molecular Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
402-61-9
SMILES
Cc1cc(C(=O)O)n[nH]1
InChI Key
WSMQKESQZFQMFW-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
Names and Synonyms
- 5-Methyl-1H-Pyrazole-3-Carboxylic Acid Synonym
- 1H-Pyrazole-3-carboxylic acid, 5-methyl- Synonym
- Pyrazole-3-carboxylic acid, 5-methyl- Synonym
- Pyrazole-3(or 5)-carboxylic acid, 5(or 3)-methyl- Synonym
- 5-Methyl-1H-pyrazole-3-carboxylic acid Synonym
- U 19425 Synonym
- 5-Methylpyrazole-3-carboxylic acid Synonym
- 3-Methylpyrazole-5-carboxylic acid Synonym
- 5-Carboxy-3-methylpyrazole Synonym
- 5-Methyl-3-carboxypyrazole Synonym
- 3-Carboxy-5-methylpyrazole Synonym
- AS 057278 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.115 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NNC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WSMQKESQZFQMFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | 5-Methyl-1H-pyrazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.69 Ų | chempirical lib | |
| LogP | 0.4163199999999999 | RDKit |
| 0.4163 | RDKit | |
| Molar Refractivity | 30.28399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 126.042927432 g/mol | RDKit |
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
160
140
120
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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 = 126.11 g/mol. Edit any field — others recompute live.
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