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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
Names and Synonyms:
3,5-Dimethyl-1H-Pyrazole-1-Acetic Acid
3,5-Dimethyl-1H-pyrazole-1-acetic acid
3,5-Dimethyl-1-pyrazolylacetic acid
(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid
2-(3,5-Dimethylpyrazol-1-yl)acetic acid
2-(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid
1H-Pyrazole-1-acetic acid, 3,5-dimethyl-
Pyrazole-1-acetic acid, 3,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(C)n(CC(=O)O)n1
InChI:
InChI=1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11)
Key Properties
Boiling Point
120-127 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
182 °C @ Solvent: Ethanol
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 | 154.17 g/mol | CAS Common Chemistry |
| 154.169 g/mol | RDKit | |
| 154.07422756 g/mol | RDKit | |
| Boiling Point | 120-127 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| LogP | 0.5845400000000001 | RDKit |
| Molar Refractivity | 39.336800000000004 | RDKit |
