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Analogs

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Popular Name: 3-amino-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one 3-amino-5-methyl-1-(1-methyl-1H-…

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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) -0.94 1.3 -52.5 3 5 1 66 195.246 1 ↓
Hi High (pH 8-9.5) -0.94 1.2 -9.15 2 5 0 64 194.238 1 ↓

Analogs

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Popular Name: 3-amino-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one 3-amino-5-methyl-1-(1-methyl-1H-…

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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) -0.94 1.29 -56.36 3 5 1 66 195.246 1 ↓
Hi High (pH 8-9.5) -0.94 0.99 -11.86 2 5 0 64 194.238 1 ↓

Analogs

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Popular Name: 3-amino-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one 3-amino-5-methyl-1-(1-methyl-1H-…

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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) -0.94 1.41 -51.13 3 5 1 66 195.246 1 ↓
Hi High (pH 8-9.5) -0.94 1.1 -10.47 2 5 0 64 194.238 1 ↓

Analogs

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Popular Name: 3-amino-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one 3-amino-5-methyl-1-(1-methyl-1H-…

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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) -0.94 1.29 -52.48 3 5 1 66 195.246 1 ↓
Hi High (pH 8-9.5) -0.94 0.99 -13.44 2 5 0 64 194.238 1 ↓

Analogs

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Popular Name: (4R)-4-hydroxy-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (4R)-4-hydroxy-1-(1-methylpyrazo…

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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) -1.24 0.04 -10.83 1 5 0 58 181.195 1 ↓

Analogs

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Popular Name: (4S)-4-hydroxy-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (4S)-4-hydroxy-1-(1-methylpyrazo…

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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) -1.24 0.04 -13.16 1 5 0 58 181.195 1 ↓

Analogs

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Popular Name: (4R)-1-(1-ethylpyrazol-4-yl)-4-hydroxy-pyrrolidin-2-one (4R)-1-(1-ethylpyrazol-4-yl)-4-h…

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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) -0.86 0.93 -10.56 1 5 0 58 195.222 2 ↓

Analogs

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Popular Name: (4S)-1-(1-ethylpyrazol-4-yl)-4-hydroxy-pyrrolidin-2-one (4S)-1-(1-ethylpyrazol-4-yl)-4-h…

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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) -0.86 0.93 -12.84 1 5 0 58 195.222 2 ↓

Analogs

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Popular Name: (4R)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-4-hydroxy-pyrrolidin-2-one (4R)-1-(3,5-dimethyl-1H-pyrazol-…

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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) -0.86 0 -12.72 2 5 0 69 195.222 1 ↓

Analogs

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Popular Name: (4S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-4-hydroxy-pyrrolidin-2-one (4S)-1-(3,5-dimethyl-1H-pyrazol-…

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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) -0.86 0 -14.11 2 5 0 69 195.222 1 ↓

Analogs

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Popular Name: (4R)-4-hydroxy-1-(1-isopropylpyrazol-4-yl)pyrrolidin-2-one (4R)-4-hydroxy-1-(1-isopropylpyr…

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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) -0.50 1.43 -10.51 1 5 0 58 209.249 2 ↓

Analogs

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Popular Name: (4S)-4-hydroxy-1-(1-isopropylpyrazol-4-yl)pyrrolidin-2-one (4S)-4-hydroxy-1-(1-isopropylpyr…

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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) -0.50 1.43 -12.82 1 5 0 58 209.249 2 ↓

Analogs

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Popular Name: (4R)-4-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidin-2-one (4R)-4-hydroxy-1-[1-(2-methoxyet…

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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) -1.25 -0.03 -10.48 1 6 0 68 225.248 4 ↓

Analogs

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Popular Name: (4S)-4-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidin-2-one (4S)-4-hydroxy-1-[1-(2-methoxyet…

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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) -1.25 -0.03 -12.74 1 6 0 68 225.248 4 ↓

Analogs

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Popular Name: (3R)-1-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxo-pyrrolidine-3-carboxylic (3R)-1-[1-(2-methoxyethyl)pyrazo…

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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) -0.99 3.89 -41.74 0 7 -1 87 252.25 5 ↓
Lo Low (pH 4.5-6) -0.99 1.89 -12.08 1 7 0 85 253.258 5 ↓

Analogs

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Popular Name: (3S)-1-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxo-pyrrolidine-3-carboxylic (3S)-1-[1-(2-methoxyethyl)pyrazo…

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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) -0.99 3.87 -40.92 0 7 -1 87 252.25 5 ↓
Lo Low (pH 4.5-6) -0.99 1.89 -12.05 1 7 0 85 253.258 5 ↓

Analogs

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Popular Name: (4R)-4-amino-1-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidin-2-one (4R)-4-amino-1-[1-(2-methoxyethy…

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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) -1.75 0.61 -62.7 3 6 1 75 225.272 4 ↓
Hi High (pH 8-9.5) -1.75 0.33 -9.34 2 6 0 73 224.264 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-amino-1-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidin-2-one (4S)-4-amino-1-[1-(2-methoxyethy…

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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) -1.75 0.61 -62.71 3 6 1 75 225.272 4 ↓
Hi High (pH 8-9.5) -1.75 0.33 -11.16 2 6 0 73 224.264 4 ↓

Parameters Provided:

ring.id = 76174
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 = 76174 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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