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3-Bromo-1-(3-Chloro-2-Pyridinyl)-1H-Pyrazole-5-Carboxylic Acid
CAS: 500011-86-9 | C9H5BrClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
500011-86-9
Molecular Formula:
C9H5BrClN3O2
Molecular Mass:
302.52 g/mol
Names and Synonyms:
3-Bromo-1-(3-Chloro-2-Pyridinyl)-1H-Pyrazole-5-Carboxylic Acid
1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-
3-Bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(Br)nn1-c1ncccc1Cl
InChI:
InChI=1S/C9H5BrClN3O2/c10-7-4-6(9(15)16)14(13-7)8-5(11)2-1-3-12-8/h1-4H,(H,15,16)
Key Properties
Melting Point
197-200 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.52 g/mol | CAS Common Chemistry |
| 302.515 g/mol | RDKit | |
| 300.92536618 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=NN1C2=NC=CC=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrClN3O2/c10-7-4-6(9(15)16)14(13-7)8-5(11)2-1-3-12-8/h1-4H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=FORBXGROTPOMEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-200 °C | CAS Common Chemistry |
| Name | 3-Bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.00999999999999 Ų | RDKit |
| LogP | 2.3814 | RDKit |
| Molar Refractivity | 61.028300000000016 | RDKit |
