Common name
N-methyl-1H-pyrazole-4-carboxamide
IUPAC name
N-methyl-1H-pyrazole-4-carboxamide
SMILES
[nH]1ncc(c1)C(=O)NC
Common name
N-methyl-1H-pyrazole-4-carboxamide
IUPAC name
N-methyl-1H-pyrazole-4-carboxamide
SMILES
[nH]1ncc(c1)C(=O)NC
INCHI
InChI=1S/C5H7N3O/c1-6-5(9)4-2-7-8-3-4/h2-3H,1H3,(H,6,9)(H,7,8)
FORMULA
C5H7N3O
Common name
N-methyl-1H-pyrazole-4-carboxamide
IUPAC name
N-methyl-1H-pyrazole-4-carboxamide
Molecular weight
125.129
clogP
0.481
clogS
-1.277
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
57.78
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01390 | Regadenoson |
|
Diagnostic Agents; Cardiovascular System; Cardiac Therapy; Adenosine A2 Receptor Agonists; | Diagnostic agent for radionuclide myocardial perfusion imaging (MPI) . |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2byi_ligand_1_1.mol2 | 2byi | 1 | -5.91 | CNC(=O)c1c[nH+][nH]c1 | 9 |
| 2byh_ligand_1_1.mol2 | 2byh | 0.649123 | -6.69 | N(C(=O)c1c[nH+][nH]c1)c1ccccc1 | 14 |
| 2byi_ligand_2_3.mol2 | 2byi | 0.649123 | -6.62 | C(c1ccccc1)NC(=O)c1c[nH+][nH]c1 | 15 |
| 3fdn_ligand_1_1.mol2 | 3fdn | 0.536232 | -7.48 | c1cc(ccc1)NC(=O)c1c([nH+][nH]c1)C | 15 |
| 3hqy_ligand_1_4.mol2 | 3hqy | 0.486486 | -5.82 | c1c(c[nH+][nH]1)C | 6 |
| 4x5y_ligand_1_7.mol2 | 4x5y | 0.486486 | -5.54 | Cc1c[nH+][nH]c1 | 6 |
| 4x7k_ligand_1_2.mol2 | 4x7k | 0.42623 | -5.89 | C(=O)c1cn([nH]c1=O)C | 9 |
103 ,
11
