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Analogs

2002765
2002765

Draw Identity 99% 90% 80% 70%

Popular Name: BAY-G-2821 BAY-G-2821

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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) 2.35 5.86 -9.33 2 4 0 59 272.135 2 ↓
Mid Mid (pH 6-8) 3.14 4.14 -42.11 2 4 -1 67 271.127 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-benzyl-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-benzyl-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) 0.66 4.17 -48.61 3 4 1 60 232.307 4 ↓
Hi High (pH 8-9.5) 0.66 3.83 -8.26 2 4 0 59 231.299 4 ↓
Hi High (pH 8-9.5) 0.66 3.77 -9.75 2 4 0 59 231.299 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(p-tolylmethyl)-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) 1.10 4.92 -48.75 3 4 1 60 246.334 4 ↓
Hi High (pH 8-9.5) 1.10 4.52 -8.34 2 4 0 59 245.326 4 ↓
Hi High (pH 8-9.5) 1.10 4.48 -9.83 2 4 0 59 245.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(m-tolylmethyl)-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) 1.08 4.91 -48.82 3 4 1 60 246.334 4 ↓
Hi High (pH 8-9.5) 1.08 4.51 -8.35 2 4 0 59 245.326 4 ↓
Hi High (pH 8-9.5) 1.08 4.47 -9.83 2 4 0 59 245.326 4 ↓

Analogs

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

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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) 0.80 4.29 -50.27 3 4 1 60 250.297 4 ↓
Hi High (pH 8-9.5) 0.80 3.89 -8.99 2 4 0 59 249.289 4 ↓
Hi High (pH 8-9.5) 0.80 3.84 -7.87 2 4 0 59 249.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.82 4.29 -49.94 3 4 1 60 250.297 4 ↓
Hi High (pH 8-9.5) 0.82 3.89 -9.12 2 4 0 59 249.289 4 ↓
Hi High (pH 8-9.5) 0.82 3.84 -7.94 2 4 0 59 249.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(o-tolylmethyl)-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) 1.06 4.93 -48.86 3 4 1 60 246.334 4 ↓
Hi High (pH 8-9.5) 1.06 4.53 -9.47 2 4 0 59 245.326 4 ↓
Hi High (pH 8-9.5) 1.06 4.49 -8.24 2 4 0 59 245.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 -47.54 3 4 1 60 246.334 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-benzyl-5-tert-butyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-benzyl-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) 1.98 5.93 -49.16 3 4 1 60 274.388 5 ↓
Hi High (pH 8-9.5) 1.98 5.54 -6.98 2 4 0 59 273.38 5 ↓
Hi High (pH 8-9.5) 1.98 5.53 -8.48 2 4 0 59 273.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-benzyl-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-benzyl-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) 1.40 5.63 -49.38 3 4 1 60 260.361 5 ↓
Hi High (pH 8-9.5) 1.40 5.24 -7.27 2 4 0 59 259.353 5 ↓
Hi High (pH 8-9.5) 1.40 5.24 -8.74 2 4 0 59 259.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-benzyl-5-ethyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-benzyl-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) 1.16 5.05 -49.53 3 4 1 60 246.334 5 ↓
Hi High (pH 8-9.5) 1.16 4.66 -7.95 2 4 0 59 245.326 5 ↓
Hi High (pH 8-9.5) 1.16 4.66 -9.42 2 4 0 59 245.326 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-benzyl-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-benzyl-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) 1.72 5.82 -49.53 3 4 1 60 260.361 6 ↓
Hi High (pH 8-9.5) 1.72 5.43 -8.91 2 4 0 59 259.353 6 ↓
Hi High (pH 8-9.5) 1.72 5.43 -7.68 2 4 0 59 259.353 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-(p-tolylmethyl)-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) 1.38 5.7 -47.13 3 4 1 60 260.361 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-(p-tolylmethyl)-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) 2.43 6.61 -48.81 3 4 1 60 288.415 5 ↓
Hi High (pH 8-9.5) 2.43 6.21 -6.94 2 4 0 59 287.407 5 ↓
Hi High (pH 8-9.5) 2.43 6.22 -8.43 2 4 0 59 287.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-(p-tolylmethyl)-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) 1.85 6.34 -48.96 3 4 1 60 274.388 5 ↓
Hi High (pH 8-9.5) 1.85 5.95 -7.29 2 4 0 59 273.38 5 ↓
Hi High (pH 8-9.5) 1.85 5.95 -8.71 2 4 0 59 273.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-(p-tolylmethyl)-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) 1.61 5.73 -49.49 3 4 1 60 260.361 5 ↓
Hi High (pH 8-9.5) 1.61 5.34 -9.27 2 4 0 59 259.353 5 ↓
Hi High (pH 8-9.5) 1.61 5.34 -8.04 2 4 0 59 259.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-propyl-2-(p-tolylmethyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-propyl-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) 2.17 6.5 -49.51 3 4 1 60 274.388 6 ↓
Hi High (pH 8-9.5) 2.17 6.11 -8.89 2 4 0 59 273.38 6 ↓
Hi High (pH 8-9.5) 2.17 6.11 -7.72 2 4 0 59 273.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-(m-tolylmethyl)-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) 1.35 5.69 -47.22 3 4 1 60 260.361 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-(m-tolylmethyl)-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) 2.41 6.6 -48.84 3 4 1 60 288.415 5 ↓
Hi High (pH 8-9.5) 2.41 6.2 -8.29 2 4 0 59 287.407 5 ↓
Hi High (pH 8-9.5) 2.41 6.21 -7.08 2 4 0 59 287.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-(m-tolylmethyl)-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) 1.83 6.33 -49.04 3 4 1 60 274.388 5 ↓
Hi High (pH 8-9.5) 1.83 5.94 -8.59 2 4 0 59 273.38 5 ↓
Hi High (pH 8-9.5) 1.83 5.94 -7.36 2 4 0 59 273.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-(m-tolylmethyl)-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) 1.58 5.72 -49.57 3 4 1 60 260.361 5 ↓
Hi High (pH 8-9.5) 1.58 5.33 -9.23 2 4 0 59 259.353 5 ↓
Hi High (pH 8-9.5) 1.58 5.33 -8.03 2 4 0 59 259.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.14 6.49 -49.55 3 4 1 60 274.388 6 ↓
Hi High (pH 8-9.5) 2.14 6.1 -8.96 2 4 0 59 273.38 6 ↓
Hi High (pH 8-9.5) 2.14 6.1 -7.74 2 4 0 59 273.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(3-fluorophenyl)methyl]-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3-flu…

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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 5.06 -48.49 3 4 1 60 264.324 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-[(3-fluorophenyl)methyl]-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) 2.12 6 -50.63 3 4 1 60 292.378 5 ↓
Hi High (pH 8-9.5) 2.12 5.61 -7.79 2 4 0 59 291.37 5 ↓
Hi High (pH 8-9.5) 2.12 5.59 -6.68 2 4 0 59 291.37 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3-fluo…

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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) 1.54 5.7 -50.68 3 4 1 60 278.351 5 ↓
Hi High (pH 8-9.5) 1.54 5.31 -8.06 2 4 0 59 277.343 5 ↓
Hi High (pH 8-9.5) 1.54 5.31 -7 2 4 0 59 277.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-[(3-fluorophenyl)methyl]-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) 1.30 5.12 -50.73 3 4 1 60 264.324 5 ↓
Hi High (pH 8-9.5) 1.30 4.73 -8.73 2 4 0 59 263.316 5 ↓
Hi High (pH 8-9.5) 1.30 4.73 -7.53 2 4 0 59 263.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3-fluo…

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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) 1.86 5.89 -50.84 3 4 1 60 278.351 6 ↓
Hi High (pH 8-9.5) 1.86 5.5 -8.47 2 4 0 59 277.343 6 ↓
Hi High (pH 8-9.5) 1.86 5.5 -7.34 2 4 0 59 277.343 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(4-fluorophenyl)methyl]-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(4-flu…

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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 5.06 -48.12 3 4 1 60 264.324 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-[(4-fluorophenyl)methyl]-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) 2.15 6 -50.1 3 4 1 60 292.378 5 ↓
Hi High (pH 8-9.5) 2.15 5.61 -7.75 2 4 0 59 291.37 5 ↓
Hi High (pH 8-9.5) 2.15 5.59 -6.64 2 4 0 59 291.37 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(4-fluorophenyl)methyl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(4-fluo…

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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) 1.57 5.7 -50.17 3 4 1 60 278.351 5 ↓
Hi High (pH 8-9.5) 1.57 5.31 -8.11 2 4 0 59 277.343 5 ↓
Hi High (pH 8-9.5) 1.57 5.31 -6.93 2 4 0 59 277.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-[(4-fluorophenyl)methyl]-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) 1.32 5.12 -50.35 3 4 1 60 264.324 5 ↓
Hi High (pH 8-9.5) 1.32 4.73 -8.75 2 4 0 59 263.316 5 ↓
Hi High (pH 8-9.5) 1.32 4.73 -7.61 2 4 0 59 263.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(4-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(4-fluo…

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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) 1.88 5.89 -50.42 3 4 1 60 278.351 6 ↓
Hi High (pH 8-9.5) 1.88 5.5 -8.46 2 4 0 59 277.343 6 ↓
Hi High (pH 8-9.5) 1.88 5.5 -7.32 2 4 0 59 277.343 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-(o-tolylmethyl)-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) 1.33 5.71 -47.11 3 4 1 60 260.361 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-(o-tolylmethyl)-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) 2.38 6.62 -48.76 3 4 1 60 288.415 5 ↓
Hi High (pH 8-9.5) 2.38 6.23 -6.78 2 4 0 59 287.407 5 ↓
Hi High (pH 8-9.5) 2.38 6.23 -8.32 2 4 0 59 287.407 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-(o-tolylmethyl)-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) 1.80 6.35 -48.98 3 4 1 60 274.388 5 ↓
Hi High (pH 8-9.5) 1.80 5.96 -7.15 2 4 0 59 273.38 5 ↓
Hi High (pH 8-9.5) 1.80 5.96 -8.57 2 4 0 59 273.38 5 ↓

Analogs

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Popular Name: 4-(2-aminoethyl)-3-ethyl-1-[(2-methylphenyl)methyl]-4,5-dihydro-1H-pyrazol-5-one 4-(2-aminoethyl)-3-ethyl-1-[(2-m…

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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) 1.56 5.75 -49.57 3 4 1 60 260.361 5 ↓
Ref Reference (pH 7) 1.56 5.75 -48.54 3 4 1 60 260.361 5 ↓
Hi High (pH 8-9.5) 1.56 5.36 -9.16 2 4 0 59 259.353 5 ↓

Analogs

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

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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 6.52 -49.65 3 4 1 60 274.388 6 ↓
Hi High (pH 8-9.5) 2.12 6.13 -8.81 2 4 0 59 273.38 6 ↓
Hi High (pH 8-9.5) 2.12 6.13 -7.61 2 4 0 59 273.38 6 ↓

Analogs

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

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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) 1.43 5.83 -47.67 3 4 1 60 260.361 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-benzyl-5-tert-butyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-benzyl-…

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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) 2.25 6.71 -47.4 3 4 1 60 288.415 6 ↓

Analogs

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

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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) 1.67 6.41 -47.46 3 4 1 60 274.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.99 6.6 -47.59 3 4 1 60 274.388 7 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-ethyl-2-(p-tolylmethyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-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) 1.88 6.51 -47.69 3 4 1 60 274.388 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-isopropyl-2-(p-tolylmethyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-isoprop…

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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 7.12 -47 3 4 1 60 288.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-propyl-2-(p-tolylmethyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-propyl-…

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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) 2.44 7.27 -47.6 3 4 1 60 288.415 7 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-ethyl-2-(m-tolylmethyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-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) 1.85 6.5 -47.7 3 4 1 60 274.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-isopropyl-2-(m-tolylmethyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-isoprop…

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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) 2.10 7.11 -47.09 3 4 1 60 288.415 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-(m-tolylmethyl)-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-(m-toly…

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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) 2.41 7.26 -47.61 3 4 1 60 288.415 7 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-ethyl-2-[(3-fluorophenyl)methyl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-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) 1.57 5.9 -48.77 3 4 1 60 278.351 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(3-fluorophenyl)methyl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3-flu…

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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) 1.81 6.48 -48.6 3 4 1 60 292.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3-flu…

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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) 2.13 6.67 -48.76 3 4 1 60 292.378 7 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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