2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate

C73H61F3N24O11S5 — CID 161437967

About 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate

2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate (PubChem CID 161437967) has the molecular formula C73H61F3N24O11S5 and a molecular weight of 1667.78 g/mol. Its IUPAC name is 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate.

Molecular Properties

• Compound Name: 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
• PubChem CID: 161437967
• Molecular Formula: C73H61F3N24O11S5
• Molecular Weight: 1667.78 g/mol
• Exact Mass: 1666.35
• IUPAC Name: 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
• SMILES: CC(Sc1nc2c(cnn2-c2ccc(C#N)cc2)c(=O)[nH]1)C(N)=O.CCC(Sc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1)C(=O)OC.CCC(Sc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1)C(N)=O.COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(C#N)cc2)c(=O)[nH]1.O=c1[nH]c(=S)[nH]c2c1cnn2-c1cccc(F)c1
• InChI: InChI=1S/C16H15FN4O3S.C16H13N5O3S.C15H14FN5O2S.C15H12N6O2S.C11H7FN4OS/c1-3-12(15(23)24-2)25-16-19-13-11(14(22)20-16)8-18-21(13)10-6-4-5-9(17)7-10;1-9(15(23)24-2)25-16-19-13-12(14(22)20-16)8-18-21(13)11-5-3-10(7-17)4-6-11;1-2-11(12(17)22)24-15-19-13-10(14(23)20-15)7-18-21(13)9-5-3-4-8(16)6-9;1-8(12(17)22)24-15-19-13-11(14(23)20-15)7-18-21(13)10-4-2-9(6-16)3-5-10;12-6-2-1-3-7(4-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h4-8,12H,3H2,1-2H3,(H,19,20,22);3-6,8-9H,1-2H3,(H,19,20,22);3-7,11H,2H2,1H3,(H2,17,22)(H,19,20,23);2-5,7-8H,1H3,(H2,17,22)(H,19,20,23);1-5H,(H2,14,15,17,18)
• InChIKey: VYXBPYNBQKJPGI-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 507.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1667.78
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?

The IUPAC name of 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate (CID 161437967) is 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate.

What is the SMILES notation for 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?

The canonical SMILES for 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate is CC(Sc1nc2c(cnn2-c2ccc(C#N)cc2)c(=O)[nH]1)C(N)=O.CCC(Sc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1)C(=O)OC.CCC(Sc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1)C(N)=O.COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(C#N)cc2)c(=O)[nH]1.O=c1[nH]c(=S)[nH]c2c1cnn2-c1cccc(F)c1.

What is the InChIKey of 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?

The InChIKey is VYXBPYNBQKJPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3S.C16H13N5O3S.C15H14FN5O2S.C15H12N6O2S.C11H7FN4OS/c1-3-12(15(23)24-2)25-16-19-13-11(14(22)20-16)8-18-21(13)10-6-4-5-9(17)7-10;1-9(15(23)24-2)25-16-19-13-12(14(22)20-16)8-18-21(13)11-5-3-10(7-17)4-6-11;1-2-11(12(17)22)24-15-19-13-10(14(23)20-15)7-18-21(13)9-5-3-4-8(16)6-9;1-8(12(17)22)24-15-19-13-11(14(23)20-15)7-18-21(13)10-4-2-9(6-16)3-5-10;12-6-2-1-3-7(4-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h4-8,12H,3H2,1-2H3,(H,19,20,22);3-6,8-9H,1-2H3,(H,19,20,22);3-7,11H,2H2,1H3,(H2,17,22)(H,19,20,23);2-5,7-8H,1H3,(H2,17,22)(H,19,20,23);1-5H,(H2,14,15,17,18).

What are the key properties of 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?

2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate has a molecular weight of 1667.78 g/mol, XLogP of 8.39, 19 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide;1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one;methyl 2-[[1-(4-cyanophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;methyl 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 161437967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).