UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13127881
13127881
13127883
13127883
13127884
13127884

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-5-phenyl-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic (5R,7S)-5-phenyl-7-(trifluoromet…

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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 8.04 -36.09 2 5 0 75 311.263 3 ↓

Analogs

13127883
13127883
13127884
13127884
13127880
13127880

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-5-phenyl-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic (5S,7S)-5-phenyl-7-(trifluoromet…

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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 7.41 -36.95 2 5 0 75 311.263 3 ↓

Analogs

13127884
13127884
13127880
13127880
13127881
13127881

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-5-phenyl-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic (5R,7R)-5-phenyl-7-(trifluoromet…

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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 7.41 -36.96 2 5 0 75 311.263 3 ↓

Analogs

13127880
13127880
13127881
13127881

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-phenyl-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic (5S,7R)-5-phenyl-7-(trifluoromet…

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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 8.04 -36.09 2 5 0 75 311.263 3 ↓

Analogs

2766652
2766652
2766650
2766650
2766651
2766651

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-(difluoromethyl)-5-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4-ium (5R,7S)-7-(difluoromethyl)-5-(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) 2.98 7.46 -33.13 2 3 1 35 268.262 2 ↓
Hi High (pH 8-9.5) 2.98 6.55 -8.82 1 3 0 33 267.254 2 ↓

Analogs

2766652
2766652
2766650
2766650
2766651
2766651

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-(difluoromethyl)-5-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4-ium (5S,7S)-7-(difluoromethyl)-5-(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) 2.98 7.34 -33.58 2 3 1 35 268.262 2 ↓
Hi High (pH 8-9.5) 2.98 6.44 -8.91 1 3 0 33 267.254 2 ↓

Analogs

2766652
2766652
2766650
2766650
2766651
2766651

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-(difluoromethyl)-5-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4-ium (5R,7R)-7-(difluoromethyl)-5-(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) 2.98 7.3 -33.35 2 3 1 35 268.262 2 ↓
Hi High (pH 8-9.5) 2.98 6.39 -12.78 1 3 0 33 267.254 2 ↓

Analogs

2766652
2766652
2766650
2766650
2766651
2766651

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-(difluoromethyl)-5-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4-ium (5S,7R)-7-(difluoromethyl)-5-(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) 2.98 7.49 -33.55 2 3 1 35 268.262 2 ↓
Hi High (pH 8-9.5) 2.98 6.58 -11.15 1 3 0 33 267.254 2 ↓

Analogs

2783903
2783903
2783902
2783902
2783901
2783901
2783900
2783900

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-(difluoromethyl)-5-(4-fluorophenyl)-2-methyl-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4- (5S,7R)-7-(difluoromethyl)-5-(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) 3.20 8.07 -31.82 2 3 1 35 282.289 2 ↓
Hi High (pH 8-9.5) 3.20 7.17 -10.57 1 3 0 33 281.281 2 ↓

Analogs

2783903
2783903
2783902
2783902
2783901
2783901
2783900
2783900

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-(difluoromethyl)-5-(4-fluorophenyl)-2-methyl-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4- (5R,7R)-7-(difluoromethyl)-5-(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) 3.20 7.86 -31.32 2 3 1 35 282.289 2 ↓
Hi High (pH 8-9.5) 3.20 6.97 -12.03 1 3 0 33 281.281 2 ↓

Analogs

2783903
2783903
2783902
2783902
2783901
2783901
2783900
2783900

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-(difluoromethyl)-5-(4-fluorophenyl)-2-methyl-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4- (5S,7S)-7-(difluoromethyl)-5-(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) 3.20 7.92 -31.28 2 3 1 35 282.289 2 ↓
Hi High (pH 8-9.5) 3.20 7.02 -7.88 1 3 0 33 281.281 2 ↓

Analogs

2783903
2783903
2783902
2783902
2783901
2783901
2783900
2783900

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-(difluoromethyl)-5-(4-fluorophenyl)-2-methyl-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4- (5R,7S)-7-(difluoromethyl)-5-(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) 3.20 8.04 -30.92 2 3 1 35 282.289 2 ↓
Hi High (pH 8-9.5) 3.20 7.14 -7.83 1 3 0 33 281.281 2 ↓

Analogs

2784541
2784541
2784542
2784542
2784543
2784543

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4-ium (5R,7S)-7-(difluoromethyl)-5-(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) 2.46 6.58 -35.43 2 5 1 53 310.324 4 ↓
Hi High (pH 8-9.5) 2.46 5.68 -12.16 1 5 0 52 309.316 4 ↓

Analogs

2784542
2784542
2784543
2784543
2784540
2784540

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4-ium (5S,7S)-7-(difluoromethyl)-5-(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) 2.46 6.47 -35.91 2 5 1 53 310.324 4 ↓
Hi High (pH 8-9.5) 2.46 5.57 -12.23 1 5 0 52 309.316 4 ↓

Analogs

2784543
2784543
2784540
2784540
2784541
2784541

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4-ium (5R,7R)-7-(difluoromethyl)-5-(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) 2.46 6.42 -35.7 2 5 1 53 310.324 4 ↓
Hi High (pH 8-9.5) 2.46 5.52 -16.02 1 5 0 52 309.316 4 ↓

Analogs

2784540
2784540
2784541
2784541
2784542
2784542

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-4-ium (5S,7R)-7-(difluoromethyl)-5-(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) 2.46 6.61 -35.57 2 5 1 53 310.324 4 ↓
Hi High (pH 8-9.5) 2.46 5.71 -14.22 1 5 0 52 309.316 4 ↓

Parameters Provided:

ring.id = 114989
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 = 114989 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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