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

C18H18N4O5S — CID 136917256

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

5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136917256) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136917256
• Molecular Formula: C18H18N4O5S
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.10
• IUPAC Name: 5-[(3R)-3-(1,3-benzodioxol-5-yl)-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]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O5S/c1-3-14(23)22-11(9-4-5-12-13(6-9)27-8-26-12)7-10(20-22)15-16(24)19-18(28)21(2)17(15)25/h4-6,11,25H,3,7-8H2,1-2H3,(H,19,24,28)/t11-/m1/s1
• InChIKey: VANYURHKSBEBOK-LLVKDONJSA-N
• XLogP: 1.96
• TPSA: 109.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	1.96
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-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 136917256) is 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 5-[(3R)-3-(1,3-benzodioxol-5-yl)-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]1c1ccc2c(c1)OCO2.

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

The InChIKey is VANYURHKSBEBOK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-3-14(23)22-11(9-4-5-12-13(6-9)27-8-26-12)7-10(20-22)15-16(24)19-18(28)21(2)17(15)25/h4-6,11,25H,3,7-8H2,1-2H3,(H,19,24,28)/t11-/m1/s1.

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

5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 402.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136917256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).