Back to Search
Molecule
1H-Pyrazole-5-Carboxylic Acid, 3-Bromo-1-(3-Chloro-2-Pyridinyl)-4,5-Dihydro-, Ethyl Ester
CAS: 500011-91-6 · C11H11BrClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 500011-91-6
- Molecular Formula
- C11H11BrClN3O2
- Molecular Mass
- 332.59 g/mol
Identifiers
CAS Registry Number
500011-91-6
SMILES
CCOC(=O)C1CC(Br)=NN1c1ncccc1Cl
InChI Key
GUAZTUMVVYURLC-UHFFFAOYSA-N
InChI
InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3
Names and Synonyms
- 1H-Pyrazole-5-Carboxylic Acid, 3-Bromo-1-(3-Chloro-2-Pyridinyl)-4,5-Dihydro-, Ethyl Ester Systematic Name
- 1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl ester Synonym
- Ethyl 3-Bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-1H-pyrazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.59 g/mol | CAS Common Chemistry |
| 332.58500000000004 g/mol | RDKit | |
| 332.585 g/mol | RDKit | |
| 332.582 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1N(N=C(Br)C1)C2=NC=CC=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUAZTUMVVYURLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C | CAS Common Chemistry |
| Name | 1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.79 Ų | RDKit |
| 54.03 Ų | chempirical lib | |
| LogP | 2.5852000000000004 | RDKit |
| 2.5852 | RDKit | |
| Molar Refractivity | 73.12600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 330.972316372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 332.59 g/mol. Edit any field — others recompute live.
