2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide

C25H25FN4O2S — CID 27372716

IUPAC2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C)c(F)c3)nccn2n1
InChIInChI=1S/C25H25FN4O2S/c1-3-4-13-32-23-8-6-5-7-19(23)21-15-22-25(27-11-12-30(22)29-21)33-16-24(31)28-18-10-9-17(2)20(26)14-18/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,28,31)
InChIKeySOSSMZBSPAXXES-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.75
Rot. Bonds9

About 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide

2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 27372716) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID27372716
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C)c(F)c3)nccn2n1
InChIInChI=1S/C25H25FN4O2S/c1-3-4-13-32-23-8-6-5-7-19(23)21-15-22-25(27-11-12-30(22)29-21)33-16-24(31)28-18-10-9-17(2)20(26)14-18/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,28,31)
InChIKeySOSSMZBSPAXXES-UHFFFAOYSA-N
XLogP5.75
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (CID 27372716) is 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C)c(F)c3)nccn2n1.
What is the InChIKey of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is SOSSMZBSPAXXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-3-4-13-32-23-8-6-5-7-19(23)21-15-22-25(27-11-12-30(22)29-21)33-16-24(31)28-18-10-9-17(2)20(26)14-18/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,28,31).
What are the key properties of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 464.57 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 27372716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).