| CAS Number | 93618-30-5 |
| Catalog Number | AG00IHPC(AGN-PC-0ONOGF) |
| Chemical Name | 1H-Pyrazole-3-carboxylic acid, 5-[3-(trifluoromethyl)phenyl]- |
| IUPAC Name | 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid |
| InChI | InChI=1S/C11H7F3N2O2/c12-11(13,14)7-3-1-2-6(4-7)8-5-9(10(17)18)16-15-8/h1-5H,(H,15,16)(H,17,18) |
| InChI Key | BHWWKCLKEDCOEF-UHFFFAOYSA-N |
| MDL Number | MFCD09749429 |
| Molecular Formula | C11H7F3N2O2 |
| Molecular Weight | 256.1807 |
| SMILES | O=C(C1=CC(C2=CC=CC(C(F)(F)F)=C2)=NN1)O |
| Synonyms | 93618-30-5,
3-(3-(TRIFLUOROMETHYL)PHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID,
3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid,
5-(3-(Trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid,
5-[3-(Trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid,
AC1NCQTZ,
CTK5H2712,
KS-00001NH3,
ZINC6849505,
MFCD05170028,
AKOS002657109,
AKOS009097982,
CS-0037223,
F1967-2700,
1H-Pyrazole-3-carboxylic acid, 5-[3-(trifluoromethyl)phenyl]-,
CID4563245,
3-[3- PHENYL]-1H-PYRAZOLE-5-CARBOXYLICACID,
5-[3-(trifluoromethyl)phenyl]-2H-pyrazole-3-carboxylic Acid,
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| Complexity | 322 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.184g/mol |
| Monoisotopic Mass | 256.046g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^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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