6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one

C21H26N4O3S — CID 135896708

About 6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135896708) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 135896708
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: 6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
• SMILES: CCC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)CC1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C21H26N4O3S/c1-6-17(26)25-16(14-9-7-13(8-10-14)12(2)3)11-15(22-25)18-19(27)23(4)21(29)24(5)20(18)28/h7-10,12,16,27H,6,11H2,1-5H3
• InChIKey: NCNFUOFBODXNLU-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 79.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one (CID 135896708) is 6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one is CCC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)CC1c1ccc(C(C)C)cc1.

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

The InChIKey is NCNFUOFBODXNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-6-17(26)25-16(14-9-7-13(8-10-14)12(2)3)11-15(22-25)18-19(27)23(4)21(29)24(5)20(18)28/h7-10,12,16,27H,6,11H2,1-5H3.

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

6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135896708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).