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Molecule
(1-Methyl-1H-Pyrazol-4-Yl)Boronic Acid
CAS: 847818-55-7 · C4H7BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 847818-55-7
- Molecular Formula
- C4H7BN2O2
- Molecular Mass
- 125.92399999999998 g/mol
Identifiers
CAS Registry Number
847818-55-7
SMILES
Cn1cc(B(O)O)cn1
InChI Key
RYGOBSYXIIUFOR-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
Names and Synonyms
- (1-Methyl-1H-Pyrazol-4-Yl)Boronic Acid Common Name
- Boronic acid, B-(1-methyl-1H-pyrazol-4-yl)- Synonym
- Boronic acid, (1-methyl-1H-pyrazol-4-yl)- Synonym
- B-(1-Methyl-1H-pyrazol-4-yl)boronic acid Synonym
- (1-Methyl-1H-pyrazol-4-yl)boronic acid Synonym
- (1-Methyl-4-pyrazolyl)boronic acid Synonym
- 1-Methyl-4-pyrazoleboronic acid Synonym
- 1-Methyl-1H-pyrazole-4-boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C=1C=NN(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RYGOBSYXIIUFOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (1-Methyl-1H-pyrazol-4-yl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 125.92399999999998 g/mol | RDKit |
| 126.060057864 g/mol | RDKit | |
| 125.924 g/mol | RDKit | |
| 126.93 g/mol | chempirical lib | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | -1.9001 | RDKit |
| Molar Refractivity | 33.03359999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 125.92 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
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 |
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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 = 125.92 g/mol. Edit any field — others recompute live.
