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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
Names and Synonyms:
5-Phenyl-1H-Pyrazole-3-Carboxylic Acid
1H-Pyrazole-3-carboxylic acid, 5-phenyl-
Pyrazole-3-carboxylic acid, 5-phenyl-
Pyrazole-3(or 5)-carboxylic acid, 5(or 3)-phenyl-
5-Phenyl-1H-pyrazole-3-carboxylic acid
5-Phenylpyrazole-3-carboxylic acid
3-Phenyl-5-carboxypyrazole
3-Phenyl-1H-pyrazole-5-carboxylic acid
3-Phenylpyrazole-5-carboxylic acid
3-Phenyl-1H-pyrazol-2-ium-5-carboxylate
Identifiers:
SMILES:
O=C(O)c1cc(-c2ccccc2)[nH]n1
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)
Key Properties
Melting Point
262 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.19 g/mol | CAS Common Chemistry |
| 188.186 g/mol | RDKit | |
| 188.058577496 g/mol | RDKit | |
| 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 |
| LogP | 1.7748999999999997 | RDKit |
| Molar Refractivity | 50.98300000000001 | RDKit |
