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Molecule
5-Phenyl-1H-Pyrazole-3-Carboxylic Acid
CAS: 1134-49-2 · C10H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1134-49-2
- Molecular Formula
- C10H8N2O2
- Molecular Mass
- 188.19 g/mol
Identifiers
CAS Registry Number
1134-49-2
SMILES
O=C(O)c1cc(-c2ccccc2)[nH]n1
InChI Key
QBPUOAJBMXXBNU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
Names and Synonyms
- 5-Phenyl-1H-Pyrazole-3-Carboxylic Acid Systematic Name
- 1H-Pyrazole-3-carboxylic acid, 5-phenyl- Synonym
- Pyrazole-3-carboxylic acid, 5-phenyl- Synonym
- Pyrazole-3(or 5)-carboxylic acid, 5(or 3)-phenyl- Synonym
- 5-Phenyl-1H-pyrazole-3-carboxylic acid Synonym
- 5-Phenylpyrazole-3-carboxylic acid Synonym
- 3-Phenyl-5-carboxypyrazole Synonym
- 3-Phenyl-1H-pyrazole-5-carboxylic acid Synonym
- 3-Phenylpyrazole-5-carboxylic acid Synonym
- 3-Phenyl-1H-pyrazol-2-ium-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.19 g/mol | CAS Common Chemistry |
| 188.186 g/mol | RDKit | |
| 189.194 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=NNC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=QBPUOAJBMXXBNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | 5-Phenyl-1H-pyrazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.33 Ų | chempirical lib | |
| LogP | 1.7748999999999997 | RDKit |
| 1.7749 | RDKit | |
| Molar Refractivity | 50.98300000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 188.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O2.
