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Molecule
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
Identifiers
CAS Registry Number
500011-86-9
SMILES
O=C(O)c1cc(Br)nn1-c1ncccc1Cl
InChI Key
FORBXGROTPOMEH-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Bromo-1-(3-Chloro-2-Pyridinyl)-1H-Pyrazole-5-Carboxylic Acid Systematic Name
- 1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)- Synonym
- 3-Bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.52 g/mol | CAS Common Chemistry |
| 302.515 g/mol | RDKit | |
| 302.512 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.00999999999999 Ų | RDKit |
| 68.01 Ų | RDKit | |
| 65.03 Ų | chempirical lib | |
| LogP | 2.3814 | RDKit |
| Molar Refractivity | 61.028300000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 300.92536618 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 302.52 g/mol. Edit any field — others recompute live.
