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Molecule
4-(1H-Pyrazol-4-Yl)Benzoic Acid
CAS: 1017794-47-6 · C10H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1017794-47-6
- Molecular Formula
- C10H8N2O2
- Molecular Mass
- 188.19 g/mol
Identifiers
CAS Registry Number
1017794-47-6
SMILES
O=C(O)c1ccc(-c2cn[nH]c2)cc1
InChI Key
ZGICHEMKLPXWPZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
Names and Synonyms
- 4-(1H-Pyrazol-4-Yl)Benzoic Acid Systematic Name
- Benzoic acid, 4-(1H-pyrazol-4-yl)- Synonym
- 4-(1H-Pyrazol-4-yl)benzoic acid 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)C=1C=CC(=CC1)C=2C=NNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZGICHEMKLPXWPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1H-Pyrazol-4-yl)benzoic 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 | |
| 61.66 Ų | chempirical lib | |
| LogP | 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
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.
