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

C22H19BrN4OS — CID 53334167

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

N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 53334167) has the molecular formula C22H19BrN4OS and a molecular weight of 467.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
• PubChem CID: 53334167
• Molecular Formula: C22H19BrN4OS
• Molecular Weight: 467.39 g/mol
• Exact Mass: 466.05
• IUPAC Name: N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
• SMILES: Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4)nccn3n2)cc1C
• InChI: InChI=1S/C22H19BrN4OS/c1-14-3-4-16(11-15(14)2)19-12-20-22(24-9-10-27(20)26-19)29-13-21(28)25-18-7-5-17(23)6-8-18/h3-12H,13H2,1-2H3,(H,25,28)
• InChIKey: PVGGKLJMEPOIDC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.39
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 53334167) is N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(Br)cc4)nccn3n2)cc1C.

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

The InChIKey is PVGGKLJMEPOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4OS/c1-14-3-4-16(11-15(14)2)19-12-20-22(24-9-10-27(20)26-19)29-13-21(28)25-18-7-5-17(23)6-8-18/h3-12H,13H2,1-2H3,(H,25,28).

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

N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 467.39 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 53334167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).