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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

42393425
42393425
42393427
42393427

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Popular Name: (2R)-1-(4-amino-2,5-dimethyl-pyrazol-3-yl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-(4-amino-2,5-dimethyl-pyr…

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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) -0.46 3.92 -10.78 2 6 0 67 251.334 2 ↓
Mid Mid (pH 6-8) -0.46 3.97 -27.2 3 6 1 69 252.342 2 ↓

Analogs

42393425
42393425
42393427
42393427

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-amino-2,5-dimethyl-pyrazol-3-yl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-(4-amino-2,5-dimethyl-pyr…

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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) -0.46 3.87 -10.59 2 6 0 67 251.334 2 ↓
Mid Mid (pH 6-8) -0.46 3.96 -26.89 3 6 1 69 252.342 2 ↓

Analogs

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Popular Name: (3R)-1-(2,5-dimethyl-4-nitro-pyrazol-3-yl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(2,5-dimethyl-4-nitro-pyr…

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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) 0.71 7.05 -42.08 0 8 -1 107 267.265 3 ↓

Analogs

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Popular Name: (3S)-1-(2,5-dimethyl-4-nitro-pyrazol-3-yl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(2,5-dimethyl-4-nitro-pyr…

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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) 0.71 7.04 -40.54 0 8 -1 107 267.265 3 ↓

Analogs

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Popular Name: (3S)-1-(2,5-dimethyl-4-nitro-pyrazol-3-yl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(2,5-dimethyl-4-nitro-pyr…

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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) 1.05 7.49 -52.28 0 8 -1 107 281.292 4 ↓

Analogs

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Popular Name: (3R)-1-(2,5-dimethyl-4-nitro-pyrazol-3-yl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(2,5-dimethyl-4-nitro-pyr…

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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) 1.05 7.58 -48.34 0 8 -1 107 281.292 4 ↓

Analogs

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Popular Name: (3S)-1-(2,5-dimethyl-4-nitro-pyrazol-3-yl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(2,5-dimethyl-4-nitro-pyr…

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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 8.26 -52.59 0 8 -1 107 295.319 5 ↓

Analogs

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Popular Name: (3R)-1-(2,5-dimethyl-4-nitro-pyrazol-3-yl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(2,5-dimethyl-4-nitro-pyr…

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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 8.34 -48.65 0 8 -1 107 295.319 5 ↓

Analogs

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Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-amine 5-[(3S)-3-(dimethylamino)pyrroli…

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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) 0.40 4.38 -45.24 3 5 1 52 224.332 2 ↓
Hi High (pH 8-9.5) 0.40 1.98 -6.87 2 5 0 50 223.324 2 ↓
Mid Mid (pH 6-8) 0.40 4.73 -78.69 4 5 2 53 225.34 2 ↓

Analogs

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Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-amine 5-[(3R)-3-(dimethylamino)pyrroli…

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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) 0.40 4.62 -41.66 3 5 1 52 224.332 2 ↓
Hi High (pH 8-9.5) 0.40 2.23 -5.45 2 5 0 50 223.324 2 ↓
Mid Mid (pH 6-8) 0.40 4.77 -79.01 4 5 2 53 225.34 2 ↓

Analogs

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Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazole-4-carbaldehyde 5-[(3S)-3-(dimethylamino)pyrroli…

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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 5.91 -54.4 1 5 1 43 237.327 3 ↓
Mid Mid (pH 6-8) 0.70 3.5 -9.6 0 5 0 41 236.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazole-4-carbaldehyde 5-[(3R)-3-(dimethylamino)pyrroli…

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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 6.58 -48.31 1 5 1 43 237.327 3 ↓
Mid Mid (pH 6-8) 0.70 4.19 -7.51 0 5 0 41 236.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazole-4-carboxylic 5-[(3S)-3-(dimethylamino)pyrroli…

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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) 0.48 7.7 -67.42 1 6 0 66 252.318 3 ↓
Hi High (pH 8-9.5) 0.48 5.29 -54.2 0 6 -1 64 251.31 3 ↓
Mid Mid (pH 6-8) 0.48 7.87 -72.83 2 6 1 67 253.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazole-4-carboxylic 5-[(3R)-3-(dimethylamino)pyrroli…

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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) 0.48 7.71 -69.45 1 6 0 66 252.318 3 ↓
Hi High (pH 8-9.5) 0.48 5.31 -52.54 0 6 -1 64 251.31 3 ↓
Mid Mid (pH 6-8) 0.48 7.88 -75.32 2 6 1 67 253.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-yl]methanol [5-[(3S)-3-(dimethylamino)pyrrol…

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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) 0.25 3.4 -48.09 2 5 1 46 239.343 3 ↓
Hi High (pH 8-9.5) 0.25 1 -8.87 1 5 0 45 238.335 3 ↓
Mid Mid (pH 6-8) 0.25 3.53 -83.83 3 5 2 47 240.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-yl]methanol [5-[(3R)-3-(dimethylamino)pyrrol…

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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) 0.25 3.46 -47.58 2 5 1 46 239.343 3 ↓
Hi High (pH 8-9.5) 0.25 1.07 -9.26 1 5 0 45 238.335 3 ↓
Mid Mid (pH 6-8) 0.25 3.59 -83.47 3 5 2 47 240.351 3 ↓

Analogs

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Popular Name: [5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-yl]methanol [5-[(3R)-3-(diethylamino)pyrroli…

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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) 1.00 5.12 -42.69 2 5 1 46 267.397 5 ↓
Hi High (pH 8-9.5) 1.00 3.03 -7.06 1 5 0 45 266.389 5 ↓
Mid Mid (pH 6-8) 1.00 5.21 -80.13 3 5 2 47 268.405 5 ↓

Analogs

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Popular Name: [5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-yl]methanol [5-[(3S)-3-(diethylamino)pyrroli…

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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) 1.00 5.1 -42.55 2 5 1 46 267.397 5 ↓
Hi High (pH 8-9.5) 1.00 2.96 -7.11 1 5 0 45 266.389 5 ↓
Mid Mid (pH 6-8) 1.00 5.19 -80.44 3 5 2 47 268.405 5 ↓

Analogs

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Popular Name: (3S)-1-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(chloromethyl)-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) 1.49 7.24 -46.24 1 4 1 26 257.789 3 ↓
Mid Mid (pH 6-8) 1.49 4.84 -6.43 0 4 0 24 256.781 3 ↓
Lo Low (pH 4.5-6) 1.49 7.37 -85.27 2 4 2 27 258.797 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(chloromethyl)-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) 1.49 7.25 -45.69 1 4 1 26 257.789 3 ↓
Mid Mid (pH 6-8) 1.49 4.86 -6.81 0 4 0 24 256.781 3 ↓
Lo Low (pH 4.5-6) 1.49 7.38 -84.92 2 4 2 27 258.797 3 ↓

Analogs

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Popular Name: (3R)-1-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[4-(chloromethyl)-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) 2.24 9.03 -39.3 1 4 1 26 285.843 5 ↓
Mid Mid (pH 6-8) 2.24 6.98 -5.1 0 4 0 24 284.835 5 ↓
Lo Low (pH 4.5-6) 2.24 9.16 -79.44 2 4 2 27 286.851 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[4-(chloromethyl)-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) 2.24 9.01 -40.94 1 4 1 26 285.843 5 ↓
Mid Mid (pH 6-8) 2.24 6.91 -4.82 0 4 0 24 284.835 5 ↓
Lo Low (pH 4.5-6) 2.24 9.15 -82.17 2 4 2 27 286.851 5 ↓

Analogs

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Popular Name: (3S)-1-[4-[(tert-butylamino)methyl]-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-[(tert-butylamino)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) 1.66 7.66 -93.68 3 5 2 42 295.475 5 ↓
Hi High (pH 8-9.5) 1.66 4.2 -5.5 1 5 0 36 293.459 5 ↓
Mid Mid (pH 6-8) 1.66 5.27 -35.72 2 5 1 41 294.467 5 ↓

Analogs

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Popular Name: (3R)-1-[4-[(tert-butylamino)methyl]-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-[(tert-butylamino)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) 1.66 7.68 -94.12 3 5 2 42 295.475 5 ↓
Hi High (pH 8-9.5) 1.66 4.26 -5.67 1 5 0 36 293.459 5 ↓
Mid Mid (pH 6-8) 1.66 5.3 -35.42 2 5 1 41 294.467 5 ↓

Analogs

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Popular Name: (3S)-1-[4-[(isobutylamino)methyl]-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-[(isobutylamino)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) 1.59 8.29 -98.04 3 5 2 42 295.475 6 ↓
Mid Mid (pH 6-8) 1.59 5.89 -40.15 2 5 1 41 294.467 6 ↓

Analogs

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Popular Name: (3R)-1-[4-[(isobutylamino)methyl]-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-[(isobutylamino)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) 1.59 8.34 -98.67 3 5 2 42 295.475 6 ↓
Mid Mid (pH 6-8) 1.59 5.95 -39.97 2 5 1 41 294.467 6 ↓

Analogs

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Popular Name: (3S)-1-[4-[(2-methoxyethylamino)methyl]-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-[(2-methoxyethylamino)…

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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) 0.46 5.97 -94.75 3 6 2 51 297.447 7 ↓
Hi High (pH 8-9.5) 0.46 2.27 -7.12 1 6 0 46 295.431 7 ↓
Mid Mid (pH 6-8) 0.46 3.57 -39.47 2 6 1 50 296.439 7 ↓

Analogs

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Popular Name: (3R)-1-[4-[(2-methoxyethylamino)methyl]-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-[(2-methoxyethylamino)…

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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) 0.46 6.03 -95.06 3 6 2 51 297.447 7 ↓
Hi High (pH 8-9.5) 0.46 2.41 -7.4 1 6 0 46 295.431 7 ↓
Mid Mid (pH 6-8) 0.46 3.64 -39.47 2 6 1 50 296.439 7 ↓

Analogs

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Popular Name: (3S)-1-[4-(aminomethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-2,5-dime…

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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 4.09 -101.92 4 5 2 53 239.367 3 ↓
Hi High (pH 8-9.5) 0.10 1.31 -6.73 2 5 0 50 237.351 3 ↓
Mid Mid (pH 6-8) 0.10 1.69 -46.15 3 5 1 52 238.359 3 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-2,5-dime…

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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 4.12 -102.62 4 5 2 53 239.367 3 ↓
Hi High (pH 8-9.5) 0.10 1.33 -6.93 2 5 0 50 237.351 3 ↓
Mid Mid (pH 6-8) 0.10 1.73 -46.05 3 5 1 52 238.359 3 ↓

Analogs

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Popular Name: (3S)-1-[2,5-dimethyl-4-(methylaminomethyl)pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[2,5-dimethyl-4-(methylam…

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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) 0.47 5.98 -96.95 3 5 2 42 253.394 4 ↓
Hi High (pH 8-9.5) 0.47 2.26 -5.99 1 5 0 36 251.378 4 ↓
Mid Mid (pH 6-8) 0.47 3.58 -40.78 2 5 1 41 252.386 4 ↓

Analogs

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Popular Name: (3R)-1-[2,5-dimethyl-4-(methylaminomethyl)pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[2,5-dimethyl-4-(methylam…

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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) 0.47 6.04 -97.6 3 5 2 42 253.394 4 ↓
Hi High (pH 8-9.5) 0.47 2.41 -6.21 1 5 0 36 251.378 4 ↓
Mid Mid (pH 6-8) 0.47 3.65 -40.58 2 5 1 41 252.386 4 ↓

Analogs

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Popular Name: (3S)-1-[4-(ethylaminomethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(ethylaminomethyl)-2,5…

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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) 0.85 7.5 -98.99 3 5 2 42 267.421 5 ↓
Hi High (pH 8-9.5) 0.85 3.73 -4.88 1 5 0 36 265.405 5 ↓
Mid Mid (pH 6-8) 0.85 5.1 -37.12 2 5 1 41 266.413 5 ↓

Analogs

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Popular Name: (3R)-1-[4-(ethylaminomethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(ethylaminomethyl)-2,5…

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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) 0.85 7.49 -99.94 3 5 2 42 267.421 5 ↓
Hi High (pH 8-9.5) 0.85 3.7 -4.81 1 5 0 36 265.405 5 ↓
Mid Mid (pH 6-8) 0.85 5.11 -38.55 2 5 1 41 266.413 5 ↓

Analogs

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Popular Name: (3S)-1-[2,5-dimethyl-4-(propylaminomethyl)pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[2,5-dimethyl-4-(propylam…

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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 8.25 -100.42 3 5 2 42 281.448 6 ↓
Mid Mid (pH 6-8) 1.35 5.86 -37.78 2 5 1 41 280.44 6 ↓

Analogs

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Popular Name: (3R)-1-[2,5-dimethyl-4-(propylaminomethyl)pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[2,5-dimethyl-4-(propylam…

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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 8.24 -101.24 3 5 2 42 281.448 6 ↓
Mid Mid (pH 6-8) 1.35 5.86 -39.21 2 5 1 41 280.44 6 ↓

Analogs

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Popular Name: (3S)-1-[4-[(isopropylamino)methyl]-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-[(isopropylamino)methy…

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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) 1.14 7.26 -94.6 3 5 2 42 281.448 5 ↓
Hi High (pH 8-9.5) 1.14 3.88 -5.52 1 5 0 36 279.432 5 ↓
Mid Mid (pH 6-8) 1.14 4.86 -37.6 2 5 1 41 280.44 5 ↓

Analogs

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Popular Name: (3R)-1-[4-[(isopropylamino)methyl]-2,5-dimethyl-pyrazol-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-[(isopropylamino)methy…

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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) 1.14 7.27 -95.06 3 5 2 42 281.448 5 ↓
Hi High (pH 8-9.5) 1.14 4.02 -5.77 1 5 0 36 279.432 5 ↓
Mid Mid (pH 6-8) 1.14 4.88 -37.3 2 5 1 41 280.44 5 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-2,5-dime…

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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) 0.85 5.86 -107.22 4 5 2 53 267.421 5 ↓
Hi High (pH 8-9.5) 0.85 3.31 -4.89 2 5 0 50 265.405 5 ↓
Mid Mid (pH 6-8) 0.85 3.75 -44.64 3 5 1 52 266.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(aminomethyl)-2,5-dimethyl-pyrazol-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-2,5-dime…

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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) 0.85 5.81 -99.08 4 5 2 53 267.421 5 ↓
Hi High (pH 8-9.5) 0.85 3.35 -5.03 2 5 0 50 265.405 5 ↓
Mid Mid (pH 6-8) 0.85 3.68 -45.26 3 5 1 52 266.413 5 ↓

Analogs

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Popular Name: (3R)-1-[2,5-dimethyl-4-(methylaminomethyl)pyrazol-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[2,5-dimethyl-4-(methylam…

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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) 1.22 7.68 -101.11 3 5 2 42 281.448 6 ↓
Hi High (pH 8-9.5) 1.22 4.18 -4.42 1 5 0 36 279.432 6 ↓
Mid Mid (pH 6-8) 1.22 5.62 -39.3 2 5 1 41 280.44 6 ↓

Analogs

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Popular Name: (3S)-1-[2,5-dimethyl-4-(methylaminomethyl)pyrazol-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[2,5-dimethyl-4-(methylam…

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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) 1.22 7.65 -94.25 3 5 2 42 281.448 6 ↓
Hi High (pH 8-9.5) 1.22 4.11 -4.62 1 5 0 36 279.432 6 ↓
Mid Mid (pH 6-8) 1.22 5.55 -39.91 2 5 1 41 280.44 6 ↓

Analogs

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Popular Name: (3S)-N,N-diethyl-1-[4-(ethylaminomethyl)-2,5-dimethyl-pyrazol-3-yl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[4-(ethylamin…

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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) 1.60 8.55 -99.1 3 5 2 42 295.475 7 ↓
Hi High (pH 8-9.5) 1.60 5.04 -4.49 1 5 0 36 293.459 7 ↓
Mid Mid (pH 6-8) 1.60 6.43 -36.79 2 5 1 41 294.467 7 ↓

Analogs

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Popular Name: (3R)-N,N-diethyl-1-[4-(ethylaminomethyl)-2,5-dimethyl-pyrazol-3-yl]pyrrolidin-3-amine (3R)-N,N-diethyl-1-[4-(ethylamin…

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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) 1.60 8.53 -99.24 3 5 2 42 295.475 7 ↓
Hi High (pH 8-9.5) 1.60 5.09 -4.35 1 5 0 36 293.459 7 ↓
Mid Mid (pH 6-8) 1.60 6.51 -37.62 2 5 1 41 294.467 7 ↓

Analogs

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Popular Name: (E)-3-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-yl]prop-2-enoic (E)-3-[5-[(3S)-3-(dimethylamino)…

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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 6.43 -85.28 1 6 0 66 278.356 4 ↓
Hi High (pH 8-9.5) 0.70 4.02 -55.59 0 6 -1 64 277.348 4 ↓
Mid Mid (pH 6-8) 0.70 6.56 -105.86 2 6 1 67 279.364 4 ↓

Analogs

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Popular Name: (E)-3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-yl]prop-2-enoic (E)-3-[5-[(3R)-3-(dimethylamino)…

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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 6.44 -84.69 1 6 0 66 278.356 4 ↓
Hi High (pH 8-9.5) 0.70 4.04 -55.1 0 6 -1 64 277.348 4 ↓
Mid Mid (pH 6-8) 0.70 6.56 -105.61 2 6 1 67 279.364 4 ↓

Analogs

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Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-amine 5-[(3R)-3-(diethylamino)pyrrolid…

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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) 1.15 5.67 -39.52 3 5 1 52 252.386 4 ↓
Hi High (pH 8-9.5) 1.15 3.57 -5.05 2 5 0 50 251.378 4 ↓
Mid Mid (pH 6-8) 1.15 5.75 -77.64 4 5 2 53 253.394 4 ↓

Analogs

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Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazol-4-amine 5-[(3S)-3-(diethylamino)pyrrolid…

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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) 1.15 5.62 -39.12 3 5 1 52 252.386 4 ↓
Hi High (pH 8-9.5) 1.15 3.58 -5.13 2 5 0 50 251.378 4 ↓
Mid Mid (pH 6-8) 1.15 5.52 -79.24 4 5 2 53 253.394 4 ↓

Analogs

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Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazole-4-carbaldehyde 5-[(3R)-3-(diethylamino)pyrrolid…

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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 7.61 -46.67 1 5 1 43 265.381 5 ↓
Mid Mid (pH 6-8) 1.45 5.56 -6.96 0 5 0 41 264.373 5 ↓

Analogs

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Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-1,3-dimethyl-pyrazole-4-carbaldehyde 5-[(3S)-3-(diethylamino)pyrrolid…

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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 7.61 -46.71 1 5 1 43 265.381 5 ↓
Mid Mid (pH 6-8) 1.45 5.5 -7.05 0 5 0 41 264.373 5 ↓

Parameters Provided:

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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 = 64374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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