UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4R)-1-(2-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic 2-[(4R)-1-(2-methoxyphenyl)-3-me…

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Physical Representations

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) 1.40 6.6 -60.01 0 6 -1 82 261.257 4 ↓

Analogs

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Popular Name: 3-[(4R)-1-(2-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic 3-[(4R)-1-(2-methoxyphenyl)-3-me…

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Physical Representations

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) 1.68 6.54 -56.08 0 6 -1 82 275.284 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

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) 1.71 6.68 -18.7 0 6 0 68 276.292 5 ↓

Analogs

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Popular Name: 5-ethyl-2-(2-methoxyphenyl)-4H-pyrazol-3-one 5-ethyl-2-(2-methoxyphenyl)-4H-p…

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Physical Representations

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) 2.12 5.11 -16.28 1 4 0 47 218.256 3 ↓
Mid Mid (pH 6-8) 2.58 3.5 -10.22 1 4 0 47 218.256 3 ↓

Analogs

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Popular Name: 5-(methoxymethyl)-2-(2-methoxyphenyl)-4H-pyrazol-3-one 5-(methoxymethyl)-2-(2-methoxyph…

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Physical Representations

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) 1.52 3.51 -17.97 1 5 0 56 234.255 4 ↓
Mid Mid (pH 6-8) 1.98 1.88 -10.48 1 5 0 57 234.255 4 ↓

Analogs

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Popular Name: 5-(difluoromethyl)-2-(2-methoxyphenyl)-4H-pyrazol-3-one 5-(difluoromethyl)-2-(2-methoxyp…

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Physical Representations

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) 2.11 4.6 -16.29 1 4 0 47 240.209 3 ↓
Mid Mid (pH 6-8) 2.56 3 -11.48 1 4 0 47 240.209 3 ↓

Analogs

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Popular Name: (4R)-4-isopropyl-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-isopropyl-2-(2-methoxyphe…

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Physical Representations

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) 2.52 6.36 -15.65 1 4 0 47 246.31 3 ↓
Mid Mid (pH 6-8) 2.98 4.84 -10.03 1 4 0 47 246.31 3 ↓

Analogs

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Popular Name: (4R)-2-(2-methoxyphenyl)-4,5-dimethyl-4H-pyrazol-3-one (4R)-2-(2-methoxyphenyl)-4,5-dim…

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Physical Representations

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) 1.93 5.02 -17.52 1 4 0 47 218.256 2 ↓
Mid Mid (pH 6-8) 2.38 3.41 -10.81 1 4 0 47 218.256 2 ↓

Analogs

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Popular Name: 2-[1-(2-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetic 2-[1-(2-methoxyphenyl)-5-oxo-4H-…

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Physical Representations

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) 0.93 5.56 -54.5 0 6 -1 82 247.23 4 ↓

Analogs

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Popular Name: 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one 2-[4-(trifluoromethoxy)phenyl]-5…

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Physical Representations

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) 3.30 4.94 -6.27 0 4 0 41 312.169 4 ↓

Analogs

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Popular Name: 4-(3-diethylaminopropylaminomethylene)-2-(4-fluorophenyl)-5-propyl-pyrazol-3-one 4-(3-diethylaminopropylaminometh…

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Physical Representations

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) 4.02 9.98 -37.71 1 5 1 49 361.485 10 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-2…

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Physical Representations

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) 0.95 3.83 -51.82 3 4 1 60 218.28 3 ↓
Hi High (pH 8-9.5) 0.95 3.44 -10.03 2 4 0 59 217.272 3 ↓
Hi High (pH 8-9.5) 0.95 3.38 -11.57 2 4 0 59 217.272 3 ↓

Analogs

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Popular Name: 2-[(4R)-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic 2-[(4R)-1-(4-methoxyphenyl)-3-me…

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Physical Representations

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) 1.45 6.37 -56.12 0 6 -1 82 261.257 4 ↓

Analogs

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Popular Name: 3-[(4R)-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic 3-[(4R)-1-(4-methoxyphenyl)-3-me…

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Physical Representations

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) 1.72 6.4 -52.47 0 6 -1 82 275.284 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

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) 1.76 6.44 -16.91 0 6 0 68 276.292 5 ↓

Analogs

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Popular Name: 5-(difluoromethyl)-2-(4-methoxyphenyl)-4H-pyrazol-3-one 5-(difluoromethyl)-2-(4-methoxyp…

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Physical Representations

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) 1.94 4.46 -13.84 1 4 0 47 240.209 3 ↓
Mid Mid (pH 6-8) 2.40 2.61 -9.58 1 4 0 47 240.209 3 ↓

Analogs

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Popular Name: 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetic 2-[1-(4-methoxyphenyl)-5-oxo-4H-…

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Physical Representations

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) 0.98 5.42 -48.59 0 6 -1 82 247.23 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(4-metho…

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Physical Representations

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) 1.01 3.06 -52.79 3 5 1 70 248.306 4 ↓
Hi High (pH 8-9.5) 1.01 2.73 -12 2 5 0 68 247.298 4 ↓
Hi High (pH 8-9.5) 1.01 2.67 -10.4 2 5 0 68 247.298 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,5-dim…

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Physical Representations

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) 1.78 5.38 -51.58 3 4 1 60 246.334 3 ↓
Hi High (pH 8-9.5) 1.78 5.03 -12.24 2 4 0 59 245.326 3 ↓
Hi High (pH 8-9.5) 1.78 4.99 -10.69 2 4 0 59 245.326 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(2,4-difluorophenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,4-dif…

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Physical Representations

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) 1.21 3.94 -52.24 3 4 1 60 254.26 3 ↓
Hi High (pH 8-9.5) 1.21 3.6 -10.61 2 4 0 59 253.252 3 ↓
Hi High (pH 8-9.5) 1.21 3.55 -9.54 2 4 0 59 253.252 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-2…

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Physical Representations

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) 1.83 4.78 -53.18 3 4 1 60 286.277 4 ↓
Hi High (pH 8-9.5) 1.83 4.45 -8.86 2 4 0 59 285.269 4 ↓
Hi High (pH 8-9.5) 1.83 4.39 -10.14 2 4 0 59 285.269 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2-fluor…

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Physical Representations

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) 1.07 3.87 -52.78 3 4 1 60 236.27 3 ↓
Hi High (pH 8-9.5) 1.07 3.53 -13.32 2 4 0 59 235.262 3 ↓
Hi High (pH 8-9.5) 1.07 3.48 -12.09 2 4 0 59 235.262 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(4-fluorophenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(4-fluor…

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Physical Representations

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) 1.12 3.84 -52.46 3 4 1 60 236.27 3 ↓
Hi High (pH 8-9.5) 1.12 3.51 -10.11 2 4 0 59 235.262 3 ↓
Hi High (pH 8-9.5) 1.12 3.44 -8.57 2 4 0 59 235.262 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(p-tolyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-2…

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Physical Representations

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) 1.40 4.48 -51.51 3 4 1 60 232.307 3 ↓
Hi High (pH 8-9.5) 1.40 4.13 -11.4 2 4 0 59 231.299 3 ↓
Hi High (pH 8-9.5) 1.40 4.08 -9.84 2 4 0 59 231.299 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(o-tolyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-2…

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Physical Representations

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) 1.36 4.76 -51.4 3 4 1 60 232.307 3 ↓
Hi High (pH 8-9.5) 1.36 4.41 -11.99 2 4 0 59 231.299 3 ↓
Hi High (pH 8-9.5) 1.36 4.36 -10.53 2 4 0 59 231.299 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(m-tolyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-2…

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Physical Representations

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) 1.38 4.47 -51.65 3 4 1 60 232.307 3 ↓
Hi High (pH 8-9.5) 1.38 4.11 -10.08 2 4 0 59 231.299 3 ↓
Hi High (pH 8-9.5) 1.38 4.07 -11.54 2 4 0 59 231.299 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,4-dim…

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Physical Representations

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) 1.78 5.46 -51.05 3 4 1 60 246.334 3 ↓
Hi High (pH 8-9.5) 1.78 5.07 -11.96 2 4 0 59 245.326 3 ↓
Hi High (pH 8-9.5) 1.78 5.03 -10.43 2 4 0 59 245.326 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(3,5-dimethylphenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(3,5-dim…

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Physical Representations

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) 1.78 5.16 -51.64 3 4 1 60 246.334 3 ↓
Hi High (pH 8-9.5) 1.78 4.77 -11.87 2 4 0 59 245.326 3 ↓
Hi High (pH 8-9.5) 1.78 4.73 -10.33 2 4 0 59 245.326 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-2…

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Physical Representations

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) 2.16 6.24 -51.49 3 4 1 60 260.361 3 ↓
Hi High (pH 8-9.5) 2.16 5.84 -12.05 2 4 0 59 259.353 3 ↓
Hi High (pH 8-9.5) 2.16 5.81 -10.63 2 4 0 59 259.353 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(4-fluoro-2-methyl-phenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(4-fluor…

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Physical Representations

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) 1.50 4.87 -51.73 3 4 1 60 250.297 3 ↓
Hi High (pH 8-9.5) 1.50 4.47 -10.43 2 4 0 59 249.289 3 ↓
Hi High (pH 8-9.5) 1.50 4.43 -9.12 2 4 0 59 249.289 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(3-fluorophenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(3-fluor…

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Physical Representations

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) 1.09 3.9 -53.08 3 4 1 60 236.27 3 ↓
Hi High (pH 8-9.5) 1.09 3.51 -10.49 2 4 0 59 235.262 3 ↓
Hi High (pH 8-9.5) 1.09 3.44 -9.03 2 4 0 59 235.262 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2-metho…

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Physical Representations

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) 0.96 3.26 -53.17 3 5 1 70 248.306 4 ↓
Hi High (pH 8-9.5) 0.96 2.86 -14.05 2 5 0 68 247.298 4 ↓
Hi High (pH 8-9.5) 0.96 2.81 -12.59 2 5 0 68 247.298 4 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-(4-meth…

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Physical Representations

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) 1.28 3.9 -50.66 3 5 1 70 262.333 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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Physical Representations

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) 2.34 4.82 -52.38 3 5 1 70 290.387 5 ↓
Hi High (pH 8-9.5) 2.34 4.43 -10.24 2 5 0 68 289.379 5 ↓
Hi High (pH 8-9.5) 2.34 4.42 -8.74 2 5 0 68 289.379 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-isopropy…

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Physical Representations

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) 1.76 4.53 -52.73 3 5 1 70 276.36 5 ↓
Hi High (pH 8-9.5) 1.76 4.14 -10.69 2 5 0 68 275.352 5 ↓
Hi High (pH 8-9.5) 1.76 4.13 -9.21 2 5 0 68 275.352 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-ethyl-2-…

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Physical Representations

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) 1.51 3.95 -53.12 3 5 1 70 262.333 5 ↓
Hi High (pH 8-9.5) 1.51 3.56 -11.54 2 5 0 68 261.325 5 ↓
Hi High (pH 8-9.5) 1.51 3.55 -10.01 2 5 0 68 261.325 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(4-methoxyphenyl)-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(4-metho…

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Physical Representations

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) 2.07 4.72 -53.15 3 5 1 70 276.36 6 ↓
Hi High (pH 8-9.5) 2.07 4.33 -11.2 2 5 0 68 275.352 6 ↓
Hi High (pH 8-9.5) 2.07 4.32 -9.71 2 5 0 68 275.352 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-(2,5-dimethylphenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-(2,5-di…

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Physical Representations

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) 2.05 6.21 -49.54 3 4 1 60 260.361 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-(2,5-dimethylphenyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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Physical Representations

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) 3.11 7.1 -51.08 3 4 1 60 288.415 4 ↓
Hi High (pH 8-9.5) 3.11 6.71 -10.62 2 4 0 59 287.407 4 ↓
Hi High (pH 8-9.5) 3.11 6.73 -9.23 2 4 0 59 287.407 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,5-dim…

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Physical Representations

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) 2.53 6.85 -51.38 3 4 1 60 274.388 4 ↓
Hi High (pH 8-9.5) 2.53 6.45 -10.96 2 4 0 59 273.38 4 ↓
Hi High (pH 8-9.5) 2.53 6.46 -9.55 2 4 0 59 273.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,5-dim…

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Physical Representations

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) 2.28 6.28 -52.05 3 4 1 60 260.361 4 ↓
Hi High (pH 8-9.5) 2.28 5.89 -11.94 2 4 0 59 259.353 4 ↓
Hi High (pH 8-9.5) 2.28 5.89 -10.36 2 4 0 59 259.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,5-dim…

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Physical Representations

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) 2.84 7.05 -52.06 3 4 1 60 274.388 5 ↓
Hi High (pH 8-9.5) 2.84 6.65 -11.61 2 4 0 59 273.38 5 ↓
Hi High (pH 8-9.5) 2.84 6.65 -10.02 2 4 0 59 273.38 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-methyl-…

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Physical Representations

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) 1.23 4.61 -50 3 4 1 60 232.307 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-phenyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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Physical Representations

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) 2.28 5.53 -51.56 3 4 1 60 260.361 4 ↓
Hi High (pH 8-9.5) 2.28 5.14 -8.43 2 4 0 59 259.353 4 ↓
Hi High (pH 8-9.5) 2.28 5.13 -9.88 2 4 0 59 259.353 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-phenyl-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-phenyl-5…

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Physical Representations

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) 2.02 5.43 -52.3 3 4 1 60 246.334 5 ↓
Hi High (pH 8-9.5) 2.02 5.04 -9.24 2 4 0 59 245.326 5 ↓
Hi High (pH 8-9.5) 2.02 5.03 -10.79 2 4 0 59 245.326 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-(2,4-difluorophenyl)-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-(2,4-di…

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Physical Representations

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) 1.48 4.77 -51.44 3 4 1 60 268.287 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-(2,4-difluorophenyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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Physical Representations

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) 2.54 5.7 -54.21 3 4 1 60 296.341 4 ↓
Hi High (pH 8-9.5) 2.54 5.31 -9.19 2 4 0 59 295.333 4 ↓
Hi High (pH 8-9.5) 2.54 5.3 -8.19 2 4 0 59 295.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-(2,4-difluorophenyl)-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,4-dif…

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Physical Representations

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) 1.96 5.41 -54.32 3 4 1 60 282.314 4 ↓
Hi High (pH 8-9.5) 1.96 5.01 -9.57 2 4 0 59 281.306 4 ↓
Hi High (pH 8-9.5) 1.96 5.01 -8.45 2 4 0 59 281.306 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-(2,4-difluorophenyl)-5-ethyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,4-dif…

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Physical Representations

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) 1.71 4.83 -54.54 3 4 1 60 268.287 4 ↓
Hi High (pH 8-9.5) 1.71 4.43 -10.33 2 4 0 59 267.279 4 ↓
Hi High (pH 8-9.5) 1.71 4.44 -9.29 2 4 0 59 267.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-(2,4-difluorophenyl)-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(2,4-dif…

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Physical Representations

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) 2.27 5.59 -54.66 3 4 1 60 282.314 5 ↓
Hi High (pH 8-9.5) 2.27 5.2 -10.04 2 4 0 59 281.306 5 ↓
Hi High (pH 8-9.5) 2.27 5.2 -9.01 2 4 0 59 281.306 5 ↓

Parameters Provided:

ring.id = 147394
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 147394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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