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Molecule
3,5-Dimethyl-1H-Pyrazole-1-Acetic Acid
CAS: 16034-49-4 · C7H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16034-49-4
- Molecular Formula
- C7H10N2O2
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
16034-49-4
SMILES
Cc1cc(C)n(CC(=O)O)n1
InChI Key
JYSWEDYPQJOEPO-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11)
Names and Synonyms
- 3,5-Dimethyl-1H-Pyrazole-1-Acetic Acid Synonym
- 3,5-Dimethyl-1H-pyrazole-1-acetic acid Synonym
- 3,5-Dimethyl-1-pyrazolylacetic acid Synonym
- (3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid Synonym
- 2-(3,5-Dimethylpyrazol-1-yl)acetic acid Synonym
- 2-(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid Synonym
- 1H-Pyrazole-1-acetic acid, 3,5-dimethyl- Synonym
- Pyrazole-1-acetic acid, 3,5-dimethyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.169 g/mol | RDKit | |
| 155.177 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CN1N=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JYSWEDYPQJOEPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,5-Dimethyl-1H-pyrazole-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| 55.12 Ų | RDKit | |
| LogP | 0.5845400000000001 | RDKit |
| 0.5845 | RDKit | |
| 0.6 | chempirical lib | |
| Molar Refractivity | 39.336800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 154.07422756 g/mol | RDKit |
| Boiling Point | 120-127 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 154.17 g/mol. Edit any field — others recompute live.
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