| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2008 | 14 | Yes |
Popular Name: 1-(2-Chlorophenyl)-3-methyl-1H-pyrazol-5(4H)-one 1-(2-Chlorophenyl)-3-methyl-1H-p…
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CAS Numbers: 14580-22-4 , 20629-57-7 , 20629-90-7 , [14580-22-4]
1- -3-methyl-2-pyrazolin-5-one
1-(2'-Chlorophenyl)-3-methyl-5-pyrazolone
1-(2-Chlorophenyl)-3-methyl-2-pyrazolin-5-one
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.41 | 5.88 | -11.59 | 0 | 3 | 0 | 33 | 208.648 | 1 | ↓ |
| Ref Reference (pH 7) | 2.17 | 5.68 | -15.01 | 1 | 3 | 0 | 38 | 208.648 | 1 | ↓ |
| Mid Mid (pH 6-8) | 2.63 | 3.82 | -9 | 1 | 3 | 0 | 38 | 208.648 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0370198A1; EP0417555A1; EP0417555B1; US5118814; US5138070 | IBM Patent Data |
| PUBCHEM_PATENT_ID | US4153598; US4217272 | IBM Patent Data |
No pre-computed analogs available. Try a structural similarity search.