N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

C23H20ClFN4OS — CID 71824999

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 71824999) has the molecular formula C23H20ClFN4OS and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
• PubChem CID: 71824999
• Molecular Formula: C23H20ClFN4OS
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.10
• IUPAC Name: N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
• SMILES: Cc1ccc(-c2cc3c(SCC(=O)NCc4ccc(F)cc4Cl)nccn3n2)cc1C
• InChI: InChI=1S/C23H20ClFN4OS/c1-14-3-4-16(9-15(14)2)20-11-21-23(26-7-8-29(21)28-20)31-13-22(30)27-12-17-5-6-18(25)10-19(17)24/h3-11H,12-13H2,1-2H3,(H,27,30)
• InChIKey: GLDLOPNLARWPAA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?

The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 71824999) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?

The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is Cc1ccc(-c2cc3c(SCC(=O)NCc4ccc(F)cc4Cl)nccn3n2)cc1C.

What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?

The InChIKey is GLDLOPNLARWPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4OS/c1-14-3-4-16(9-15(14)2)20-11-21-23(26-7-8-29(21)28-20)31-13-22(30)27-12-17-5-6-18(25)10-19(17)24/h3-11H,12-13H2,1-2H3,(H,27,30).

What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?

N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 454.96 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 71824999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).