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1-Phenyl-5-Propyl-1H-Pyrazole-4-Carboxylic Acid
CAS: 116344-17-3 | C13H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116344-17-3
Molecular Formula:
C13H14N2O2
Molecular Mass:
230.27 g/mol
Names and Synonyms:
1-Phenyl-5-Propyl-1H-Pyrazole-4-Carboxylic Acid
1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-propyl-
1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid
1-Phenyl-5-propylpyrazole-4-carboxylic acid
Identifiers:
SMILES:
CCCc1c(C(=O)O)cnn1-c1ccccc1
InChI:
InChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)
Key Properties
Melting Point
112 °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 | 230.27 g/mol | CAS Common Chemistry |
| 230.267 g/mol | RDKit | |
| 230.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NN(C=2C=CC=CC2)C1CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=CBYITWPSSDTYTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 2.5230000000000006 | RDKit |
| Molar Refractivity | 64.51830000000002 | RDKit |
