UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42450805
42450805
3271778
3271778

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Popular Name: 5-[cyclopropyl(ethyl)amino]-3-methyl-1-phenyl-pyrazole-4-carbaldehyde 5-[cyclopropyl(ethyl)amino]-3-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 9.6 -8.27 0 4 0 38 269.348 5 ↓

Analogs

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Popular Name: 5-[cyclopropyl(ethyl)amino]-3-methyl-1-phenyl-pyrazole-4-carboxylic 5-[cyclopropyl(ethyl)amino]-3-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 10.65 -52.94 0 5 -1 61 284.339 5 ↓
Mid Mid (pH 6-8) 2.35 10.01 -32.56 1 5 0 62 285.347 5 ↓
Mid Mid (pH 6-8) 2.35 10.79 -33.79 1 5 0 62 285.347 5 ↓

Analogs

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Popular Name: [5-[cyclopropyl(ethyl)amino]-3-methyl-1-phenyl-pyrazol-4-yl]methanol [5-[cyclopropyl(ethyl)amino]-3-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) 2.12 7.04 -8.67 1 4 0 41 271.364 5 ↓
Lo Low (pH 4.5-6) 2.12 7.02 -31.19 2 4 1 42 272.372 5 ↓
Lo Low (pH 4.5-6) 2.12 7.17 -23.74 2 4 1 43 272.372 5 ↓

Analogs

42450990
42450990
3271778
3271778

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Popular Name: 4-(chloromethyl)-N-cyclopropyl-N-ethyl-5-methyl-2-phenyl-pyrazol-3-amine 4-(chloromethyl)-N-cyclopropyl-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 10.98 -6.31 0 3 0 21 289.81 5 ↓
Lo Low (pH 4.5-6) 3.35 10.64 -30.43 1 3 1 22 290.818 5 ↓
Lo Low (pH 4.5-6) 3.35 11.2 -24.28 1 3 1 22 290.818 5 ↓

Analogs

11850758
11850758

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Popular Name: 4-(aminomethyl)-N-cyclopropyl-N-ethyl-5-methyl-2-phenyl-pyrazol-3-amine 4-(aminomethyl)-N-cyclopropyl-N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 7.74 -46.21 3 4 1 49 271.388 5 ↓
Hi High (pH 8-9.5) 1.96 7.35 -6.64 2 4 0 47 270.38 5 ↓

Analogs

42450805
42450805
42455758
42455758
42455759
42455759
3271778
3271778

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Popular Name: 5-[cyclopropyl(methyl)amino]-3-methyl-1-phenyl-pyrazole-4-carbaldehyde 5-[cyclopropyl(methyl)amino]-3-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) 2.19 9.02 -8.29 0 4 0 38 255.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[cyclopropyl(methyl)amino]-3-methyl-1-phenyl-pyrazole-4-carboxylic 5-[cyclopropyl(methyl)amino]-3-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) 1.97 10.23 -33.93 1 5 0 62 271.32 4 ↓
Mid Mid (pH 6-8) 1.97 10.14 -52.34 0 5 -1 61 270.312 4 ↓

Analogs

42456040
42456040
42456041
42456041
3271778
3271778

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[cyclopropyl(methyl)amino]-3-methyl-1-phenyl-pyrazol-4-yl]methanol [5-[cyclopropyl(methyl)amino]-3-…

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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) 1.74 6.63 -23.87 2 4 1 43 258.345 4 ↓
Mid Mid (pH 6-8) 1.74 6.54 -9.16 1 4 0 41 257.337 4 ↓

Analogs

42450990
42450990
42456100
42456100
42456101
42456101
3271778
3271778

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Popular Name: 4-(chloromethyl)-N-cyclopropyl-N,5-dimethyl-2-phenyl-pyrazol-3-amine 4-(chloromethyl)-N-cyclopropyl-N…

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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) 2.98 10.48 -6.75 0 3 0 21 275.783 4 ↓
Mid Mid (pH 6-8) 2.98 10.58 -24.53 1 3 1 22 276.791 4 ↓

Analogs

11850758
11850758

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Popular Name: 4-(aminomethyl)-N-cyclopropyl-N,5-dimethyl-2-phenyl-pyrazol-3-amine 4-(aminomethyl)-N-cyclopropyl-N,…

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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 7.21 -45.89 3 4 1 49 257.361 4 ↓
Hi High (pH 8-9.5) 1.59 6.84 -7.03 2 4 0 47 256.353 4 ↓
Lo Low (pH 4.5-6) 1.59 7.39 -99.67 4 4 2 50 258.369 4 ↓

Analogs

3271778
3271778

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Popular Name: 5-[cyclopropyl(propyl)amino]-3-methyl-1-phenyl-pyrazole-4-carbaldehyde 5-[cyclopropyl(propyl)amino]-3-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) 3.07 10.24 -8.06 0 4 0 38 283.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[cyclopropyl(propyl)amino]-3-methyl-1-phenyl-pyrazol-4-yl]methanol [5-[cyclopropyl(propyl)amino]-3-…

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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) 2.62 7.78 -8.58 1 4 0 41 285.391 6 ↓
Mid Mid (pH 6-8) 2.62 7.73 -30.58 2 4 1 42 286.399 6 ↓
Lo Low (pH 4.5-6) 2.62 7.93 -23.71 2 4 1 43 286.399 6 ↓

Analogs

42450990
42450990

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-N-cyclopropyl-5-methyl-2-phenyl-N-propyl-pyrazol-3-amine 4-(chloromethyl)-N-cyclopropyl-5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 11.73 -6.16 0 3 0 21 303.837 6 ↓
Lo Low (pH 4.5-6) 3.86 11.39 -29.77 1 3 1 22 304.845 6 ↓
Lo Low (pH 4.5-6) 3.86 11.83 -24.33 1 3 1 22 304.845 6 ↓

Analogs

11850758
11850758

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-N-cyclopropyl-5-methyl-2-phenyl-N-propyl-pyrazol-3-amine 4-(aminomethyl)-N-cyclopropyl-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 8.49 -46.2 3 4 1 49 285.415 6 ↓
Hi High (pH 8-9.5) 2.47 8.09 -6.18 2 4 0 47 284.407 6 ↓

Analogs

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Popular Name: 5-[cyclopropyl(2-hydroxyethyl)amino]-3-methyl-1-phenyl-pyrazole-4-carbaldehyde 5-[cyclopropyl(2-hydroxyethyl)am…

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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 6.78 -8.72 1 5 0 58 285.347 6 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[4-(hydroxymethyl)-5-methyl-2-phenyl-pyrazol-3-yl]amino]ethanol 2-[cyclopropyl-[4-(hydroxymethyl…

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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) 1.11 4.08 -8.81 2 5 0 62 287.363 6 ↓
Lo Low (pH 4.5-6) 1.11 4.16 -23.73 3 5 1 63 288.371 6 ↓
Lo Low (pH 4.5-6) 1.11 3.75 -31.58 3 5 1 63 288.371 6 ↓

Parameters Provided:

ring.id = 138101
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 = 138101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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