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Molecule
Pyrazole-4-Carboxylic Acid
CAS: 37718-11-9 · C4H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37718-11-9
- Molecular Formula
- C4H4N2O2
- Molecular Mass
- 112.09 g/mol
Identifiers
CAS Registry Number
37718-11-9
SMILES
O=C(O)c1cn[nH]c1
InChI Key
IMBBXSASDSZJSX-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)
Names and Synonyms
- Pyrazole-4-Carboxylic Acid Synonym
- 1H-Pyrazole-4-carboxylic acid Synonym
- Pyrazole-4-carboxylic acid Synonym
- 4-Carboxypyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.09 g/mol | CAS Common Chemistry |
| 112.088 g/mol | RDKit | |
| 113.096 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=NNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IMBBXSASDSZJSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 279-280 °C (decomp) | CAS Common Chemistry |
| Name | Pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.66 Ų | chempirical lib | |
| LogP | 0.1079 | RDKit |
| Molar Refractivity | 25.547 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 112.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O2.
