Common name
1-phenyl-5-(p-tolyl)pyrazole
IUPAC name
1-phenyl-5-(p-tolyl)pyrazole
SMILES
c1(ccc(cc1)C)c2n(ncc2)c3ccccc3
Common name
1-phenyl-5-(p-tolyl)pyrazole
IUPAC name
1-phenyl-5-(p-tolyl)pyrazole
SMILES
c1(ccc(cc1)C)c2n(ncc2)c3ccccc3
INCHI
InChI=1S/C16H14N2/c1-13-7-9-14(10-8-13)16-11-12-17-18(16)15-5-3-2-4-6-15/h2-12H,1H3
FORMULA
C16H14N2
Common name
1-phenyl-5-(p-tolyl)pyrazole
IUPAC name
1-phenyl-5-(p-tolyl)pyrazole
Molecular weight
235.304
clogP
2.405
clogS
-4.177
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
19.67
Number of Rings
3
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 1oq5_ligand_2_3.mol2 | 1oq5 | 1 | -7.55 | [n+]1(c(cc[nH]1)c1ccc(cc1)C)c1ccccc1 | 18 |
| 2nnq_ligand_2_20.mol2 | 2nnq | 0.808511 | -8.01 | c1cc(ccc1)c1cc[n+]([nH]1)c1ccccc1 | 17 |
| 2nnq_ligand_3_34.mol2 | 2nnq | 0.72973 | -8.41 | c1cc(ccc1)c1cc(CC)[n+]([nH]1)c1ccccc1 | 19 |
| 4ehr_ligand_2_21.mol2 | 4ehr | 0.729412 | -6.48 | c1(ccccc1)[n+]1c(C)cc[nH]1 | 12 |
| 4x7k_ligand_2_0.mol2 | 4x7k | 0.701754 | -8.38 | c1(ccccc1)n1n(c(c2ccccc2)cc1=O)C | 19 |
| 2nnq_ligand_2_19.mol2 | 2nnq | 0.65625 | -6.86 | C(C)c1cc[nH][n+]1c1ccccc1 | 13 |
| 4ehr_ligand_3_82.mol2 | 4ehr | 0.65625 | -6.62 | c1(ccccc1)[n+]1c(CC)cc[nH]1 | 13 |
| 1oq5_ligand.mol2 | 1oq5 | 0.653846 | -8.40 | S(=O)(=O)(c1ccc(cc1)n1c(c2ccc(C)cc2)cc(C(F)(F)F)n1)N | 27 |
100 ,
11
