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Molecule
4-(3-Methyl-5-Oxo-2-Pyrazolin-1-Yl)Benzoic Acid
CAS: 60875-16-3 · C11H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60875-16-3
- Molecular Formula
- C11H10N2O3
- Molecular Mass
- 218.21 g/mol
Identifiers
CAS Registry Number
60875-16-3
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1
InChI Key
CUGBBQWDGCXWNB-UHFFFAOYSA-N
InChI
InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)
Names and Synonyms
- 4-(3-Methyl-5-Oxo-2-Pyrazolin-1-Yl)Benzoic Acid Systematic Name
- Benzoic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- Synonym
- Benzoic acid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)- Synonym
- 4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzoic acid Synonym
- 1-(4-Carboxyphenyl)-3-methyl-2-pyrazolinone Synonym
- 1-(4-Carboxyphenyl)-3-methyl-2-pyrazolin-5-one Synonym
- 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid Synonym
- 1-(p-Carboxyphenyl)-3-methyl-5-pyrazolone Synonym
- 1-(4-Carboxyphenyl)-3-methyl-5-pyrazolone Synonym
- 4-(3-Methyl-5-oxopyrazol-1-yl)benzoic acid Synonym
- 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.21 g/mol | CAS Common Chemistry |
| 218.21199999999996 g/mol | RDKit | |
| 218.212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)N2N=C(C)CC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CUGBBQWDGCXWNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278 °C | CAS Common Chemistry |
| Name | 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.97 Ų | RDKit |
| 69.74 Ų | chempirical lib | |
| LogP | 1.4974 | RDKit |
| Molar Refractivity | 58.61330000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 218.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 218.21 g/mol. Edit any field — others recompute live.
