Common name
3-(trifluoromethyl)-1H-pyrazole
IUPAC name
3-(trifluoromethyl)-1H-pyrazole
SMILES
FC(F)(F)c1n[nH]cc1
Common name
3-(trifluoromethyl)-1H-pyrazole
IUPAC name
3-(trifluoromethyl)-1H-pyrazole
SMILES
FC(F)(F)c1n[nH]cc1
INCHI
InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
FORMULA
C4H3F3N2
Common name
3-(trifluoromethyl)-1H-pyrazole
IUPAC name
3-(trifluoromethyl)-1H-pyrazole
Molecular weight
136.075
clogP
2.083
clogS
-1.788
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
28.68
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00355 | Celecoxib |
|
Antineoplastic Agents; Cyclooxygenase 2 Inhibitors; Antineoplastic and Immunomodulating Agents; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Coxibs; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For relief and management of osteoarthritis (OA), rheumatoid arthritis (RA), juvenile rheumatoid arthritis (JRA), ankylosing spondylitis, acute pain, primary dysmenorrhea and oral adjunct to usual care for patients with familial adenomatous polyposis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oz3_ligand_1_0.mol2 | 4oz3 | 1 | -6.38 | C(F)(F)(F)c1cc[nH+][nH]1 | 9 |
| 4p75_ligand_1_2.mol2 | 4p75 | 1 | -6.26 | c1cc([nH+][nH]1)C(F)(F)F | 9 |
| 4emv_ligand_1_3.mol2 | 4emv | 1 | -5.64 | C(F)(F)(F)c1cc[nH+][nH]1 | 9 |
| 1oq5_ligand_1_3.mol2 | 1oq5 | 1 | -5.46 | C(F)(F)(F)c1cc[nH+][nH]1 | 9 |
| 2uw4_ligand_frag_0.mol2 | 2uw4 | 0.636364 | -6.23 | Cc1[nH+][nH]cc1 | 6 |
| 2xa4_ligand_frag_0.mol2 | 2xa4 | 0.636364 | -6.21 | c1c([nH+][nH]c1)C | 6 |
| 3e5a_ligand_frag_3.mol2 | 3e5a | 0.636364 | -6.21 | c1cc([nH+][nH]1)C | 6 |
107 ,
11
