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1-Phenyl-1H-Pyrazole-4-Carboxylic Acid
CAS: 1134-50-5 | C10H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1134-50-5
Molecular Formula:
C10H8N2O2
Molecular Mass:
188.19 g/mol
Names and Synonyms:
1-Phenyl-1H-Pyrazole-4-Carboxylic Acid
1H-Pyrazole-4-carboxylic acid, 1-phenyl-
Pyrazole-4-carboxylic acid, 1-phenyl-
1-Phenyl-1H-pyrazole-4-carboxylic acid
1-Phenylpyrazole-4-carboxylic acid
4-Carboxy-1-phenylpyrazole
Identifiers:
SMILES:
O=C(O)c1cnn(-c2ccccc2)c1
InChI:
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
Key Properties
Melting Point
96-97 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
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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 | 188.19 g/mol | CAS Common Chemistry |
| 188.18600000000004 g/mol | RDKit | |
| 188.058577496 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NN(C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZROILLPDIUNLSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 1-Phenyl-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 1.5705 | RDKit |
| Molar Refractivity | 50.52330000000002 | RDKit |
