Back to Search
1-Methyl-3-Propyl-1H-Pyrazole-5-Carboxylic Acid
CAS: 139755-99-0 | C8H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139755-99-0
Molecular Formula:
C8H12N2O2
Molecular Mass:
168.20 g/mol
Names and Synonyms:
1-Methyl-3-Propyl-1H-Pyrazole-5-Carboxylic Acid
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-propyl-
1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid
1-Methyl-3-propylpyrazole-5-carboxylic acid
2-Methyl-5-propyl-2H-pyrazole-3-carboxylic acid
2-Methyl-5-propylpyrazole-3-carboxylic acid
Identifiers:
SMILES:
CCCc1cc(C(=O)O)n(C)n1
InChI:
InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12)
Key Properties
Melting Point
150-154 °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 | 168.20 g/mol | CAS Common Chemistry |
| 168.19599999999997 g/mol | RDKit | |
| 168.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=NN1C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KOABFSONXOOIIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-154 °C | CAS Common Chemistry |
| Name | 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 1.0708 | RDKit |
| Molar Refractivity | 44.16230000000001 | RDKit |
