N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C₂₃H₂₁ClFN₅O₂S — CID 53050572

About N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 53050572) has the molecular formula C₂₃H₂₁ClFN₅O₂S and a molecular weight of 485.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
• PubChem CID: 53050572
• Molecular Formula: C₂₃H₂₁ClFN₅O₂S
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.11
• IUPAC Name: N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
• SMILES: CCn1nc(C)c2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccc(F)cc3)c(=O)c21
• InChI: InChI=1S/C23H21ClFN5O2S/c1-3-30-21-20(14(2)28-30)27-23(29(22(21)32)12-15-7-9-17(25)10-8-15)33-13-19(31)26-18-6-4-5-16(24)11-18/h4-11H,3,12-13H2,1-2H3,(H,26,31)
• InChIKey: BJYIXSCBEWKNSO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 53050572) is N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is CCn1nc(C)c2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccc(F)cc3)c(=O)c21.

What is the InChIKey of N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?

The InChIKey is BJYIXSCBEWKNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2S/c1-3-30-21-20(14(2)28-30)27-23(29(22(21)32)12-15-7-9-17(25)10-8-15)33-13-19(31)26-18-6-4-5-16(24)11-18/h4-11H,3,12-13H2,1-2H3,(H,26,31).

What are the key properties of N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide?

N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 485.97 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 53050572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53050572 — identifiers, structure, computed properties (public domain)

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