| CAS Number | 1152540-02-7 |
| Catalog Number | AG01A15O |
| Chemical Name | 3-(2,6-Difluorophenyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C10H6F2N2O2/c11-6-2-1-3-7(12)8(6)9-5(10(15)16)4-13-14-9/h1-4H,(H,13,14)(H,15,16) |
| InChI Key | SHESNFSYTYOFMU-UHFFFAOYSA-N |
| MDL Number | MFCD10691076 |
| Molecular Formula | C10H6F2N2O2 |
| Molecular Weight | 224.1636 |
| SMILES | OC(C1C(C2=C(F)C=CC=C2F)=NNC=1)=O |
| Synonyms | 3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid,
1152540-02-7,
ZINC26514978,
AKOS009248065,
MCULE-7013321153,
NE14811,
Z1446855742,
|
| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.167g/mol |
| Monoisotopic Mass | 224.04g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number