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

C20H24N4O6S — CID 136888013

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

6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 136888013) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136888013
• Molecular Formula: C20H24N4O6S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.14
• IUPAC Name: 6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-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)c1OC
• InChI: InChI=1S/C20H24N4O6S/c1-6-14(25)24-12(10-7-8-13(28-3)17(30-5)16(10)29-4)9-11(22-24)15-18(26)21-20(31)23(2)19(15)27/h7-8,12,27H,6,9H2,1-5H3,(H,21,26,31)/t12-/m1/s1
• InChIKey: VYHDPYWSGJBHJC-GFCCVEGCSA-N
• XLogP: 2.26
• TPSA: 118.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one (CID 136888013) is 6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-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)c1OC.

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

The InChIKey is VYHDPYWSGJBHJC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-6-14(25)24-12(10-7-8-13(28-3)17(30-5)16(10)29-4)9-11(22-24)15-18(26)21-20(31)23(2)19(15)27/h7-8,12,27H,6,9H2,1-5H3,(H,21,26,31)/t12-/m1/s1.

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

6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 448.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136888013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).