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Molecule
5-[(4-Bromo-3,5-Dimethyl-1H-Pyrazol-1-Yl)Methyl]-2-Furancarboxylic Acid
CAS: 306935-28-4 · C11H11BrN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 306935-28-4
- Molecular Formula
- C11H11BrN2O3
- Molecular Mass
- 299.12 g/mol
Identifiers
CAS Registry Number
306935-28-4
SMILES
Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1Br
InChI Key
TXZIGOBIIZTCGA-UHFFFAOYSA-N
InChI
InChI=1S/C11H11BrN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
Names and Synonyms
- 5-[(4-Bromo-3,5-Dimethyl-1H-Pyrazol-1-Yl)Methyl]-2-Furancarboxylic Acid Synonym
- 2-Furancarboxylic acid, 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]- Synonym
- 5-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furancarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.12 g/mol | CAS Common Chemistry |
| 299.12399999999997 g/mol | RDKit | |
| 299.124 g/mol | RDKit | |
| 300.132 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1OC(=CC1)CN2N=C(C(Br)=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11BrN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=TXZIGOBIIZTCGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.26 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 2.60194 | RDKit |
| 2.6019 | RDKit | |
| Molar Refractivity | 64.17030000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 297.99530431200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 299.12 g/mol. Edit any field — others recompute live.
