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Molecule
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
Identifiers
CAS Registry Number
1134-50-5
SMILES
O=C(O)c1cnn(-c2ccccc2)c1
InChI Key
ZROILLPDIUNLSE-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Phenyl-1H-Pyrazole-4-Carboxylic Acid Systematic Name
- 1H-Pyrazole-4-carboxylic acid, 1-phenyl- Synonym
- Pyrazole-4-carboxylic acid, 1-phenyl- Synonym
- 1-Phenyl-1H-pyrazole-4-carboxylic acid Synonym
- 1-Phenylpyrazole-4-carboxylic acid Synonym
- 4-Carboxy-1-phenylpyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.19 g/mol | CAS Common Chemistry |
| 188.18600000000004 g/mol | RDKit | |
| 188.186 g/mol | RDKit | |
| 189.194 g/mol | chempirical lib | |
| 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 |
| 2 | 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 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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1
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200 ppm
180
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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 = 188.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O2.
