bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate

C115H117F5N20O20S4 — CID 161191336

About bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate

bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate (PubChem CID 161191336) has the molecular formula C115H117F5N20O20S4 and a molecular weight of 2322.58 g/mol. Its IUPAC name is bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 161191336
• Molecular Formula: C115H117F5N20O20S4
• Molecular Weight: 2322.58 g/mol
• Exact Mass: 2320.76
• IUPAC Name: bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC1Cn2c(-c3ccnc(Oc4ccccc4)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CC(C)(C)C(=O)OC1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CC(C)(C)C(=O)OC1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(OC(=O)C(C)(C)C)C3)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(OC(=O)C(C)(C)C)C3)n1
• InChI: InChI=1S/C27H25FN4O4.2C22H23FN4O5S.2C22H23FN4O3S/c1-27(2,3)25(34)35-20-15-31-23(21-13-14-29-26(30-21)36-19-7-5-4-6-8-19)22(24(33)32(31)16-20)17-9-11-18(28)12-10-17;2*1-22(2,3)20(29)32-15-11-26-18(16-9-10-24-21(25-16)33(4,30)31)17(19(28)27(26)12-15)13-5-7-14(23)8-6-13;2*1-22(2,3)20(29)30-15-11-26-18(16-9-10-24-21(25-16)31-4)17(19(28)27(26)12-15)13-5-7-14(23)8-6-13/h4-14,20H,15-16H2,1-3H3;2*5-10,15H,11-12H2,1-4H3;2*5-10,15H,11-12H2,1-4H3
• InChIKey: UTTLPBPQKSVYIH-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 472.56 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 21
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2322.58
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate (CID 161191336) is bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1Cn2c(-c3ccnc(Oc4ccccc4)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CC(C)(C)C(=O)OC1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CC(C)(C)C(=O)OC1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(OC(=O)C(C)(C)C)C3)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(OC(=O)C(C)(C)C)C3)n1.

What is the InChIKey of bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate?

The InChIKey is UTTLPBPQKSVYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4.2C22H23FN4O5S.2C22H23FN4O3S/c1-27(2,3)25(34)35-20-15-31-23(21-13-14-29-26(30-21)36-19-7-5-4-6-8-19)22(24(33)32(31)16-20)17-9-11-18(28)12-10-17;2*1-22(2,3)20(29)32-15-11-26-18(16-9-10-24-21(25-16)33(4,30)31)17(19(28)27(26)12-15)13-5-7-14(23)8-6-13;2*1-22(2,3)20(29)30-15-11-26-18(16-9-10-24-21(25-16)31-4)17(19(28)27(26)12-15)13-5-7-14(23)8-6-13/h4-14,20H,15-16H2,1-3H3;2*5-10,15H,11-12H2,1-4H3;2*5-10,15H,11-12H2,1-4H3.

What are the key properties of bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate?

bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate has a molecular weight of 2322.58 g/mol, XLogP of 16.47, 21 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 161191336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).