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Molecule
1-Phenyl-5-Propyl-1H-Pyrazole-4-Carboxylic Acid
CAS: 116344-17-3 · C13H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116344-17-3
- Molecular Formula
- C13H14N2O2
- Molecular Mass
- 230.27 g/mol
Identifiers
CAS Registry Number
116344-17-3
SMILES
CCCc1c(C(=O)O)cnn1-c1ccccc1
InChI Key
CBYITWPSSDTYTN-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Phenyl-5-Propyl-1H-Pyrazole-4-Carboxylic Acid Systematic Name
- 1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-propyl- Synonym
- 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid Synonym
- 1-Phenyl-5-propylpyrazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.27 g/mol | CAS Common Chemistry |
| 230.267 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| 52.67 Ų | chempirical lib | |
| LogP | 2.5230000000000006 | RDKit |
| 2.523 | RDKit | |
| Molar Refractivity | 64.51830000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 230.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 230.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14N2O2.
