2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C46H44FN13O7S3 — CID 159504478

About 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 159504478) has the molecular formula C46H44FN13O7S3 and a molecular weight of 1006.14 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 159504478
• Molecular Formula: C46H44FN13O7S3
• Molecular Weight: 1006.14 g/mol
• Exact Mass: 1005.26
• IUPAC Name: 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(=O)C(C)Sc1nc2c(cnn2-c2cccc(C)c2)c(=O)[nH]1.CC(Sc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1)C(N)=O.COC(=O)C(C)Sc1nc2c(cnn2-c2cccc(C)c2)c(=O)[nH]1
• InChI: InChI=1S/C16H16N4O3S.C16H16N4O2S.C14H12FN5O2S/c1-9-5-4-6-11(7-9)20-13-12(8-17-20)14(21)19-16(18-13)24-10(2)15(22)23-3;1-9-5-4-6-12(7-9)20-14-13(8-17-20)15(22)19-16(18-14)23-11(3)10(2)21;1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h4-8,10H,1-3H3,(H,18,19,21);4-8,11H,1-3H3,(H,18,19,22);2-7H,1H3,(H2,16,21)(H,18,19,22)
• InChIKey: LZUPSFGEQQMTOU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 277.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.14
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 159504478) is 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(=O)C(C)Sc1nc2c(cnn2-c2cccc(C)c2)c(=O)[nH]1.CC(Sc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1)C(N)=O.COC(=O)C(C)Sc1nc2c(cnn2-c2cccc(C)c2)c(=O)[nH]1.

What is the InChIKey of 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is LZUPSFGEQQMTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S.C16H16N4O2S.C14H12FN5O2S/c1-9-5-4-6-11(7-9)20-13-12(8-17-20)14(21)19-16(18-13)24-10(2)15(22)23-3;1-9-5-4-6-12(7-9)20-14-13(8-17-20)15(22)19-16(18-14)23-11(3)10(2)21;1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h4-8,10H,1-3H3,(H,18,19,21);4-8,11H,1-3H3,(H,18,19,22);2-7H,1H3,(H2,16,21)(H,18,19,22).

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

2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1006.14 g/mol, XLogP of 5.77, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 159504478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).