UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(3-methyl-1H-pyrazol-5-yl)piperazine 1-(3-methyl-1H-pyrazol-5-yl)pipe…

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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) 0.06 2.64 -42.91 3 4 1 49 167.236 1 ↓
Hi High (pH 8-9.5) 0.06 1.36 -6.75 2 4 0 44 166.228 1 ↓
Lo Low (pH 4.5-6) 0.06 2.74 -88.34 4 4 2 50 168.244 1 ↓

Analogs

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Popular Name: 1-(3-tert-butyl-1H-pyrazol-5-yl)piperazine 1-(3-tert-butyl-1H-pyrazol-5-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) 1.79 4.52 -42.21 3 4 1 49 209.317 2 ↓
Hi High (pH 8-9.5) 1.79 3.23 -5.69 2 4 0 44 208.309 2 ↓
Lo Low (pH 4.5-6) 1.79 4.63 -89.13 4 4 2 50 210.325 2 ↓

Analogs

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Popular Name: 1-(3-isopropyl-1H-pyrazol-5-yl)piperazine 1-(3-isopropyl-1H-pyrazol-5-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) 1.12 4 -42.23 3 4 1 49 195.29 2 ↓
Hi High (pH 8-9.5) 1.12 2.71 -5.86 2 4 0 44 194.282 2 ↓
Lo Low (pH 4.5-6) 1.12 4.12 -88.94 4 4 2 50 196.298 2 ↓

Analogs

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Popular Name: 1-(3-isopropyl-4-methyl-1H-pyrazol-5-yl)piperazine 1-(3-isopropyl-4-methyl-1H-pyraz…

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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) 1.50 4.46 -39.82 3 4 1 49 209.317 2 ↓
Hi High (pH 8-9.5) 1.50 3.15 -5.25 2 4 0 44 208.309 2 ↓
Lo Low (pH 4.5-6) 1.50 4.63 -86.96 4 4 2 50 210.325 2 ↓

Analogs

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Popular Name: 1-[3-[(1R)-1-methylpropyl]-1H-pyrazol-5-yl]piperazine 1-[3-[(1R)-1-methylpropyl]-1H-py…

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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) 1.46 4.65 -42.14 3 4 1 49 209.317 3 ↓
Hi High (pH 8-9.5) 1.46 3.37 -5.6 2 4 0 44 208.309 3 ↓
Lo Low (pH 4.5-6) 1.46 4.76 -89.7 4 4 2 50 210.325 3 ↓

Analogs

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Popular Name: 1-[3-[(1S)-1-methylpropyl]-1H-pyrazol-5-yl]piperazine 1-[3-[(1S)-1-methylpropyl]-1H-py…

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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) 1.46 4.65 -42.12 3 4 1 49 209.317 3 ↓
Hi High (pH 8-9.5) 1.46 3.37 -5.62 2 4 0 44 208.309 3 ↓
Lo Low (pH 4.5-6) 1.46 4.76 -89.7 4 4 2 50 210.325 3 ↓

Analogs

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Popular Name: 1-(4-ethyl-3-propyl-1H-pyrazol-5-yl)piperazine 1-(4-ethyl-3-propyl-1H-pyrazol-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 5.41 -39.86 3 4 1 49 223.344 4 ↓
Hi High (pH 8-9.5) 1.98 4.12 -5.18 2 4 0 44 222.336 4 ↓

Analogs

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Popular Name: 1-(3-ethyl-4-methyl-1H-pyrazol-5-yl)piperazine 1-(3-ethyl-4-methyl-1H-pyrazol-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) 1.01 3.89 -40.17 3 4 1 49 195.29 2 ↓
Hi High (pH 8-9.5) 1.01 2.59 -5.71 2 4 0 44 194.282 2 ↓
Lo Low (pH 4.5-6) 1.01 4.08 -87.02 4 4 2 50 196.298 2 ↓

Analogs

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Popular Name: 1-(3,4-dimethyl-1H-pyrazol-5-yl)piperazine 1-(3,4-dimethyl-1H-pyrazol-5-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) 0.44 3.15 -40.47 3 4 1 49 181.263 1 ↓
Hi High (pH 8-9.5) 0.44 1.85 -6.18 2 4 0 44 180.255 1 ↓
Lo Low (pH 4.5-6) 0.44 3.37 -86.68 4 4 2 50 182.271 1 ↓

Analogs

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Popular Name: 1-[4-(methoxymethyl)-3-methyl-1H-pyrazol-5-yl]piperazine 1-[4-(methoxymethyl)-3-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) -0.06 2.23 -41.44 3 5 1 58 211.289 3 ↓
Hi High (pH 8-9.5) -0.06 0.93 -7.28 2 5 0 53 210.281 3 ↓
Lo Low (pH 4.5-6) -0.06 2.37 -88.45 4 5 2 59 212.297 3 ↓

Parameters Provided:

ring.id = 207998
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 = 207998 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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