| CAS Number | 458543-79-8 |
| Catalog Number | AG01DHX8(AGN-PC-035WHR) |
| Chemical Name | 3-CHLORO-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXYLIC ACID |
| IUPAC Name | 5-chloro-2-(3-chloropyridin-2-yl)pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C9H5Cl2N3O2/c10-5-2-1-3-12-8(5)14-6(9(15)16)4-7(11)13-14/h1-4H,(H,15,16) |
| InChI Key | CKAATYOECWZFCI-UHFFFAOYSA-N |
| MDL Number | MFCD18260764 |
| Molecular Formula | C9H5Cl2N3O2 |
| Molecular Weight | 258.0609 |
| SMILES | ClC1=NN(C(=C1)C(=O)O)C1=NC=CC=C1Cl |
| Synonyms | 3-CHLORO-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXYLIC ACID,
458543-79-8,
SCHEMBL958268,
CKAATYOECWZFCI-UHFFFAOYSA-N,
MFCD18260764,
ZINC95643040,
AKOS027331684,
AS-41545,
CS-0068946,
chloro-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid,
3-chloro-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid,
3-chloro-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5carboxylic acid,
5-chloro-2-(3-chloro-pyridin-2-yl)-2H-pyrazole-3-carboxylic acid,
|
| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.976g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.058g/mol |
| Monoisotopic Mass | 256.976g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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