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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
Names and Synonyms:
5-Methyl-1H-Pyrazole-3-Carboxylic Acid
1H-Pyrazole-3-carboxylic acid, 5-methyl-
Pyrazole-3-carboxylic acid, 5-methyl-
Pyrazole-3(or 5)-carboxylic acid, 5(or 3)-methyl-
5-Methyl-1H-pyrazole-3-carboxylic acid
U 19425
5-Methylpyrazole-3-carboxylic acid
3-Methylpyrazole-5-carboxylic acid
5-Carboxy-3-methylpyrazole
5-Methyl-3-carboxypyrazole
3-Carboxy-5-methylpyrazole
AS 057278
Identifiers:
SMILES:
Cc1cc(C(=O)O)n[nH]1
InChI:
InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
Key Properties
Melting Point
236 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.115 g/mol | RDKit | |
| 126.042927432 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 |
| LogP | 0.4163199999999999 | RDKit |
| Molar Refractivity | 30.28399999999999 | RDKit |
