Common name
2,3-dimethyl-1H-pyrazol-5-one
IUPAC name
2,3-dimethyl-1H-pyrazol-5-one
SMILES
O=c1[nH]n(c(c1)C)C
Common name
2,3-dimethyl-1H-pyrazol-5-one
IUPAC name
2,3-dimethyl-1H-pyrazol-5-one
SMILES
O=c1[nH]n(c(c1)C)C
INCHI
InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)
FORMULA
C5H8N2O
Common name
2,3-dimethyl-1H-pyrazol-5-one
IUPAC name
2,3-dimethyl-1H-pyrazol-5-one
Molecular weight
111.122
clogP
-1.612
clogS
-1.163
Frequency
0.0007
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
32.44
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01199 | Aminophenazone |
|
Analgesics; Pyrazolones; Nervous System; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Formerly widely used as an antipyretic and analgesic in rheumatism, neuritis, and common colds. Currently used to measure total body water. |
| FDBD01208 | Antipyrine |
|
Anti-Inflammatory Agents, Non-Steroidal; Analgesics; Pyrazolones; Sensory Organs; Nervous System; Analgesics and Anesthetics; Otologicals; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | Antipyrine is an analgesic often used to test effects of other drugs on liver enzymes.. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q7a_ligand_frag_5.mol2 | 1q7a | 0.27027 | -5.47 | N1=NC(=O)CC1=O | 7 |
| 1q7a_ligand_1_4.mol2 | 1q7a | 0.263158 | -5.80 | C[C@H]1C(=O)N=NC1=O | 8 |
| 1q7a_ligand_2_9.mol2 | 1q7a | 0.25 | -5.99 | C([C@H]1C(=O)N=NC1=O)C | 9 |
| 1bsk_ligand_4_205.mol2 | 1bsk | 0.230769 | -6.04 | CNC(=O)/C=C\C | 7 |
| 2qhz_ligand_1_1.mol2 | 2qhz | 0.230769 | -5.94 | C(=C\C(=O)NC)\C | 7 |
| 4u0g_ligand_2_3.mol2 | 4u0g | 0.230769 | -5.88 | O=C(/C=C/C)NC | 7 |
119 ,
12
