5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C19H22N4O5S — CID 136879707

About 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136879707) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136879707
• Molecular Formula: C19H22N4O5S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.13
• IUPAC Name: 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
• SMILES: CCC(=O)N1N=C(c2c(O)n(C)c(=S)[nH]c2=O)C[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C19H22N4O5S/c1-5-15(24)23-12(10-6-7-13(27-3)14(8-10)28-4)9-11(21-23)16-17(25)20-19(29)22(2)18(16)26/h6-8,12,26H,5,9H2,1-4H3,(H,20,25,29)/t12-/m0/s1
• InChIKey: BJIYHLZIOQTIHW-LBPRGKRZSA-N
• XLogP: 2.25
• TPSA: 109.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 136879707) is 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is CCC(=O)N1N=C(c2c(O)n(C)c(=S)[nH]c2=O)C[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?

The InChIKey is BJIYHLZIOQTIHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-5-15(24)23-12(10-6-7-13(27-3)14(8-10)28-4)9-11(21-23)16-17(25)20-19(29)22(2)18(16)26/h6-8,12,26H,5,9H2,1-4H3,(H,20,25,29)/t12-/m0/s1.

What are the key properties of 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?

5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 418.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136879707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).