Common name
4-(dimethylamino)-2,3-dimethyl-1H-pyrazol-5-one
IUPAC name
4-(dimethylamino)-2,3-dimethyl-1H-pyrazol-5-one
SMILES
N(C)(C)c1c(=O)[nH]n(c1C)C
Common name
4-(dimethylamino)-2,3-dimethyl-1H-pyrazol-5-one
IUPAC name
4-(dimethylamino)-2,3-dimethyl-1H-pyrazol-5-one
SMILES
N(C)(C)c1c(=O)[nH]n(c1C)C
INCHI
InChI=1S/C7H13N3O/c1-5-6(9(2)3)7(11)8-10(5)4/h1-4H3,(H,8,11)
FORMULA
C7H13N3O
Common name
4-(dimethylamino)-2,3-dimethyl-1H-pyrazol-5-one
IUPAC name
4-(dimethylamino)-2,3-dimethyl-1H-pyrazol-5-one
Molecular weight
154.190
clogP
-2.135
clogS
-1.539
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
35.68
Number of Rings
1
Rotatable Bond
1
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q7a_ligand_frag_5.mol2 | 1q7a | 0.235955 | -5.47 | N1=NC(=O)CC1=O | 7 |
| 1q7a_ligand_1_4.mol2 | 1q7a | 0.230769 | -5.80 | C[C@H]1C(=O)N=NC1=O | 8 |
| 1q7a_ligand_2_9.mol2 | 1q7a | 0.221053 | -5.99 | C([C@H]1C(=O)N=NC1=O)C | 9 |
| 1q7a_ligand_3_9.mol2 | 1q7a | 0.205882 | -6.36 | C([C@H]1C(=O)N=NC1=O)CCC | 11 |
| 1npv_ligand_2_35.mol2 | 1npv | 0.205882 | -6.14 | CC1(C(=O)C=CN1)C | 8 |
| 1npw_ligand_2_40.mol2 | 1npw | 0.205882 | -6.14 | C1(C(=O)C=CN1)(C)C | 8 |
101 ,
11
