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Analogs

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Popular Name: 1,3,5-trimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole 1,3,5-trimethyl-4-(pyrrolidin-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) 0.90 3.94 -40.16 2 3 1 34 180.275 1 ↓
Lo Low (pH 4.5-6) 0.90 4.07 -89.22 3 3 2 36 181.283 1 ↓

Analogs

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Popular Name: 1,3,5-trimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole 1,3,5-trimethyl-4-(pyrrolidin-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) 0.90 4.24 -37.87 2 3 1 34 180.275 1 ↓
Lo Low (pH 4.5-6) 0.90 4.37 -88.79 3 3 2 36 181.283 1 ↓

Analogs

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Popular Name: 3-[(2S)-2-(1-ethylpyrazol-4-yl)pyrrolidin-1-yl]propanoic 3-[(2S)-2-(1-ethylpyrazol-4-yl)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) 0.60 6.45 -49.03 1 5 0 62 237.303 5 ↓

Analogs

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Popular Name: 3-[(2R)-2-(1-ethylpyrazol-4-yl)pyrrolidin-1-yl]propanoic 3-[(2R)-2-(1-ethylpyrazol-4-yl)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) 0.60 6.01 -52.66 1 5 0 62 237.303 5 ↓

Analogs

36783428
36783428
36790270
36790270
36790271
36790271
37083058
37083058
37083059
37083059

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Popular Name: 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine 2-[(2S)-2-(1-methylpyrazol-4-yl)…

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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) -0.49 1.33 -46.59 3 4 1 49 195.29 3 ↓
Hi High (pH 8-9.5) -0.49 2.9 -33.96 3 4 1 48 195.29 3 ↓
Lo Low (pH 4.5-6) -0.49 3.29 -115.71 4 4 2 50 196.298 3 ↓

Analogs

36783428
36783428
36790270
36790270
36790271
36790271
37083058
37083058
37083059
37083059

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(1-methylpyrazol-4-yl)…

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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) -0.49 1.33 -45.12 3 4 1 49 195.29 3 ↓
Hi High (pH 8-9.5) -0.49 2.96 -33.55 3 4 1 48 195.29 3 ↓
Lo Low (pH 4.5-6) -0.49 3.34 -114.72 4 4 2 50 196.298 3 ↓

Analogs

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Popular Name: 2-[(2S)-2-(1-ethylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine 2-[(2S)-2-(1-ethylpyrazol-4-yl)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) -0.11 2.19 -46.42 3 4 1 49 209.317 4 ↓
Hi High (pH 8-9.5) -0.12 3.76 -33.75 3 4 1 48 209.317 4 ↓
Lo Low (pH 4.5-6) -0.11 4.15 -115.7 4 4 2 50 210.325 4 ↓

Analogs

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Popular Name: 2-[(2R)-2-(1-ethylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(1-ethylpyrazol-4-yl)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) -0.11 2.2 -44.68 3 4 1 49 209.317 4 ↓
Hi High (pH 8-9.5) -0.12 3.83 -33.25 3 4 1 48 209.317 4 ↓
Lo Low (pH 4.5-6) -0.11 4.21 -114.49 4 4 2 50 210.325 4 ↓

Analogs

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Popular Name: 4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole 4-[(2S)-pyrrolidin-2-yl]-1H-pyra…

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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) 0.39 1.82 -38.31 3 3 1 45 138.194 1 ↓

Analogs

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Popular Name: 4-[(2R)-pyrrolidin-2-yl]-1H-pyrazole 4-[(2R)-pyrrolidin-2-yl]-1H-pyra…

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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) 0.39 1.87 -38.18 3 3 1 45 138.194 1 ↓

Analogs

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Popular Name: N,N-bis(cyanomethyl)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propanamide N,N-bis(cyanomethyl)-3-[(2S)-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) -0.10 7.66 -53.86 1 7 1 90 301.374 6 ↓
Mid Mid (pH 6-8) -0.10 5.69 -19.43 0 7 0 89 300.366 6 ↓

Analogs

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Popular Name: N,N-bis(cyanomethyl)-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propanamide N,N-bis(cyanomethyl)-3-[(2R)-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) -0.10 7.72 -55.27 1 7 1 90 301.374 6 ↓
Mid Mid (pH 6-8) -0.10 5.69 -20.45 0 7 0 89 300.366 6 ↓

Analogs

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Popular Name: N-[3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]methanesulfonamide N-[3-[(2S)-2-(1-methylpyrazol-4-…

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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) 0.14 2.84 -48.63 2 6 1 68 287.409 6 ↓
Hi High (pH 8-9.5) 0.14 0.86 -15.05 1 6 0 67 286.401 6 ↓

Analogs

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Popular Name: N-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]methanesulfonamide N-[3-[(2R)-2-(1-methylpyrazol-4-…

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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) 0.14 2.89 -49.83 2 6 1 68 287.409 6 ↓
Hi High (pH 8-9.5) 0.14 0.87 -15.94 1 6 0 67 286.401 6 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide N-(2-methoxyethyl)-2-[(2S)-2-(1-…

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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) 0.30 2.89 -34.18 2 6 1 61 267.353 6 ↓
Hi High (pH 8-9.5) 0.30 0.73 -10.4 1 6 0 59 266.345 6 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide N-(2-methoxyethyl)-2-[(2R)-2-(1-…

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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) 0.30 3.55 -38.21 2 6 1 61 267.353 6 ↓
Hi High (pH 8-9.5) 0.30 1.62 -13.09 1 6 0 59 266.345 6 ↓

Analogs

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Popular Name: [(2S,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2S,3S)-1-methyl-2-(1,3,5-trime…

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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) 0.05 2.75 -45.16 3 4 1 49 223.344 2 ↓
Mid Mid (pH 6-8) 0.05 3.8 -105.37 4 4 2 50 224.352 2 ↓

Analogs

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Popular Name: [(2R,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2R,3S)-1-methyl-2-(1,3,5-trime…

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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) 0.05 0.66 -49.64 3 4 1 49 223.344 2 ↓
Mid Mid (pH 6-8) 0.05 3.11 -107.75 4 4 2 50 224.352 2 ↓

Analogs

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Popular Name: [(2S,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2S,3R)-1-methyl-2-(1,3,5-trime…

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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) 0.05 0.7 -50.68 3 4 1 49 223.344 2 ↓
Mid Mid (pH 6-8) 0.05 3.02 -111.41 4 4 2 50 224.352 2 ↓

Analogs

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Popular Name: [(2R,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2R,3R)-1-methyl-2-(1,3,5-trime…

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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) 0.05 2.27 -46.28 3 4 1 49 223.344 2 ↓
Mid Mid (pH 6-8) 0.05 3.65 -104.8 4 4 2 50 224.352 2 ↓

Analogs

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Popular Name: [(2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2S,3S)-1-methyl-2-(1-methylpyr…

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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) -0.39 0.59 -44.54 3 4 1 49 195.29 2 ↓
Mid Mid (pH 6-8) -0.39 2.88 -102.19 4 4 2 50 196.298 2 ↓

Analogs

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Popular Name: [(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2R,3S)-1-methyl-2-(1-methylpyr…

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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) -0.39 0.12 -47.74 3 4 1 49 195.29 2 ↓
Mid Mid (pH 6-8) -0.39 2.56 -105.56 4 4 2 50 196.298 2 ↓

Analogs

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Popular Name: [(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2S,3R)-1-methyl-2-(1-methylpyr…

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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) -0.39 1.07 -49.81 3 4 1 49 195.29 2 ↓
Mid Mid (pH 6-8) -0.39 3.19 -106.19 4 4 2 50 196.298 2 ↓

Analogs

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Popular Name: [(2R,3R)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2R,3R)-1-methyl-2-(1-methylpyr…

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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) -0.39 0.78 -45.99 3 4 1 49 195.29 2 ↓
Mid Mid (pH 6-8) -0.39 2.88 -102.34 4 4 2 50 196.298 2 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine N-methyl-1-[(2S,3S)-1-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) 0.59 2.48 -39.79 2 4 1 38 209.317 3 ↓
Mid Mid (pH 6-8) 0.59 4.74 -98.13 3 4 2 39 210.325 3 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine N-methyl-1-[(2S,3R)-1-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) 0.59 2 -43.1 2 4 1 38 209.317 3 ↓
Mid Mid (pH 6-8) 0.59 4.47 -101.41 3 4 2 39 210.325 3 ↓

Analogs

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Popular Name: N-[[(2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(1-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) 0.61 3.34 -38.47 2 4 1 38 223.344 4 ↓
Mid Mid (pH 6-8) 0.61 5.6 -98.02 3 4 2 39 224.352 4 ↓

Analogs

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Popular Name: N-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(1-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) 0.61 3.78 -44.3 2 4 1 38 223.344 4 ↓
Mid Mid (pH 6-8) 0.61 6.05 -104.18 3 4 2 39 224.352 4 ↓

Analogs

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Popular Name: [(2R,3R)-1-ethyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2R,3R)-1-ethyl-2-(1-methylpyra…

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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) -0.02 1.46 -44.18 3 4 1 49 209.317 3 ↓
Mid Mid (pH 6-8) -0.02 3.58 -102.2 4 4 2 50 210.325 3 ↓

Analogs

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Popular Name: [(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2R,3S)-1-ethyl-2-(1-methylpyra…

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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) -0.02 1.9 -49.68 3 4 1 49 209.317 3 ↓
Mid Mid (pH 6-8) -0.02 3.86 -106.6 4 4 2 50 210.325 3 ↓

Analogs

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Popular Name: 1-[(2R,3R)-1-ethyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(1-methylpy…

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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 3.34 -39.5 2 4 1 38 223.344 4 ↓
Mid Mid (pH 6-8) 0.96 5.47 -98.07 3 4 2 39 224.352 4 ↓

Analogs

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Popular Name: 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(1-methylpy…

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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 3.78 -44.55 2 4 1 38 223.344 4 ↓
Mid Mid (pH 6-8) 0.96 5.75 -102.15 3 4 2 39 224.352 4 ↓

Analogs

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Popular Name: [(2R,3R)-2-(1-methylpyrazol-4-yl)-1-propyl-pyrrolidin-3-yl]methanamine [(2R,3R)-2-(1-methylpyrazol-4-yl…

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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) 0.49 2.22 -44.19 3 4 1 49 223.344 4 ↓
Mid Mid (pH 6-8) 0.49 4.33 -103.6 4 4 2 50 224.352 4 ↓

Analogs

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Popular Name: [(2R,3S)-2-(1-methylpyrazol-4-yl)-1-propyl-pyrrolidin-3-yl]methanamine [(2R,3S)-2-(1-methylpyrazol-4-yl…

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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) 0.49 1.75 -47.72 3 4 1 49 223.344 4 ↓
Mid Mid (pH 6-8) 0.49 4 -107.3 4 4 2 50 224.352 4 ↓

Analogs

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Popular Name: [(2R,3R)-1-isopropyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2R,3R)-1-isopropyl-2-(1-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) 0.28 1.81 -44.03 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.28 3.88 -101.86 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: [(2R,3S)-1-isopropyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanamine [(2R,3S)-1-isopropyl-2-(1-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) 0.28 2.43 -49.74 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.28 4.37 -106.01 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: (2R,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-amine (2R,3R)-1-methyl-2-(1,3,5-trimet…

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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) -0.26 2.8 -38.87 3 4 1 49 209.317 1 ↓
Hi High (pH 8-9.5) -0.26 2.26 -6.87 2 4 0 47 208.309 1 ↓
Lo Low (pH 4.5-6) -0.26 3.62 -35.63 3 4 1 48 209.317 1 ↓

Analogs

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Popular Name: (2S,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-amine (2S,3R)-1-methyl-2-(1,3,5-trimet…

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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) -0.26 1.83 -50.69 3 4 1 49 209.317 1 ↓
Hi High (pH 8-9.5) -0.26 1.55 -6.44 2 4 0 47 208.309 1 ↓
Lo Low (pH 4.5-6) -0.26 3.26 -34.73 3 4 1 48 209.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-amine (2R,3S)-1-methyl-2-(1,3,5-trimet…

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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) -0.26 1.95 -49.21 3 4 1 49 209.317 1 ↓
Hi High (pH 8-9.5) -0.26 1.66 -6.75 2 4 0 47 208.309 1 ↓
Lo Low (pH 4.5-6) -0.26 3.06 -35.52 3 4 1 48 209.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-amine (2S,3S)-1-methyl-2-(1,3,5-trimet…

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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) -0.26 1.99 -40.81 3 4 1 49 209.317 1 ↓
Hi High (pH 8-9.5) -0.26 1.79 -5.77 2 4 0 47 208.309 1 ↓
Lo Low (pH 4.5-6) -0.26 3.18 -36.26 3 4 1 48 209.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-amine (2R,3R)-1-methyl-2-(1-methylpyra…

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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) -0.70 0.45 -39.7 3 4 1 49 181.263 1 ↓
Hi High (pH 8-9.5) -0.70 0.32 -5.48 2 4 0 47 180.255 1 ↓
Lo Low (pH 4.5-6) -0.70 2.43 -35.3 3 4 1 48 181.263 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-amine (2S,3R)-1-methyl-2-(1-methylpyra…

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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) -0.70 0.31 -49.05 3 4 1 49 181.263 1 ↓
Hi High (pH 8-9.5) -0.70 0.04 -5.5 2 4 0 47 180.255 1 ↓
Lo Low (pH 4.5-6) -0.70 2.31 -34.82 3 4 1 48 181.263 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-amine (2R,3S)-1-methyl-2-(1-methylpyra…

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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) -0.70 0.39 -48.7 3 4 1 49 181.263 1 ↓
Hi High (pH 8-9.5) -0.70 0.1 -5.83 2 4 0 47 180.255 1 ↓
Lo Low (pH 4.5-6) -0.70 2.2 -33.75 3 4 1 48 181.263 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-amine (2S,3S)-1-methyl-2-(1-methylpyra…

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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) -0.70 0.5 -41.7 3 4 1 49 181.263 1 ↓
Hi High (pH 8-9.5) -0.70 0.29 -6.12 2 4 0 47 180.255 1 ↓
Lo Low (pH 4.5-6) -0.70 2.39 -35.19 3 4 1 48 181.263 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-amine (2S,3S)-1-ethyl-2-(1,3,5-trimeth…

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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) 0.12 3.67 -39.14 3 4 1 49 223.344 2 ↓
Hi High (pH 8-9.5) 0.12 3.4 -5.96 2 4 0 47 222.336 2 ↓
Lo Low (pH 4.5-6) 0.12 4.7 -103.76 4 4 2 50 224.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-amine (2S,3R)-1-ethyl-2-(1,3,5-trimeth…

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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) 0.12 2.77 -49.79 3 4 1 49 223.344 2 ↓
Hi High (pH 8-9.5) 0.12 3.17 -6.29 2 4 0 47 222.336 2 ↓
Lo Low (pH 4.5-6) 0.12 4.17 -115.05 4 4 2 50 224.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-amine (2S,3S)-1-ethyl-2-(1-methylpyraz…

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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) -0.33 1.3 -39.69 3 4 1 49 195.29 2 ↓
Hi High (pH 8-9.5) -0.33 1.13 -5.45 2 4 0 47 194.282 2 ↓
Lo Low (pH 4.5-6) -0.33 3.42 -106.17 4 4 2 50 196.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(1-methylpyrazol-4-yl)pyrrolidin-3-amine (2S,3R)-1-ethyl-2-(1-methylpyraz…

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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) -0.33 1.19 -48.9 3 4 1 49 195.29 2 ↓
Hi High (pH 8-9.5) -0.33 0.89 -5.32 2 4 0 47 194.282 2 ↓
Lo Low (pH 4.5-6) -0.33 3.15 -114.15 4 4 2 50 196.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(1-methylpyrazol-4-yl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(1-methylpyrazol-4-yl)…

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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) 0.18 2.05 -39.67 3 4 1 49 209.317 3 ↓
Hi High (pH 8-9.5) 0.18 1.88 -5.31 2 4 0 47 208.309 3 ↓
Lo Low (pH 4.5-6) 0.18 3.99 -33.54 3 4 1 48 209.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(1-methylpyrazol-4-yl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(1-methylpyrazol-4-yl)…

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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) 0.18 1.93 -48.97 3 4 1 49 209.317 3 ↓
Hi High (pH 8-9.5) 0.18 1.65 -5.16 2 4 0 47 208.309 3 ↓
Lo Low (pH 4.5-6) 0.18 3.91 -115.7 4 4 2 50 210.325 3 ↓

Parameters Provided:

ring.id = 76248
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 = 76248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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