2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C22H17F3N4O2S — CID 27372434

IUPAC2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccccc3C(F)(F)F)nccn2n1
InChIInChI=1S/C22H17F3N4O2S/c1-31-19-9-5-2-6-14(19)17-12-18-21(26-10-11-29(18)28-17)32-13-20(30)27-16-8-4-3-7-15(16)22(23,24)25/h2-12H,13H2,1H3,(H,27,30)
InChIKeyYMFZQBBLPZHOMC-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.15
Rot. Bonds6

About 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 27372434) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID27372434
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccccc3C(F)(F)F)nccn2n1
InChIInChI=1S/C22H17F3N4O2S/c1-31-19-9-5-2-6-14(19)17-12-18-21(26-10-11-29(18)28-17)32-13-20(30)27-16-8-4-3-7-15(16)22(23,24)25/h2-12H,13H2,1H3,(H,27,30)
InChIKeyYMFZQBBLPZHOMC-UHFFFAOYSA-N
XLogP5.15
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 27372434) is 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccccc1-c1cc2c(SCC(=O)Nc3ccccc3C(F)(F)F)nccn2n1.
What is the InChIKey of 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YMFZQBBLPZHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-31-19-9-5-2-6-14(19)17-12-18-21(26-10-11-29(18)28-17)32-13-20(30)27-16-8-4-3-7-15(16)22(23,24)25/h2-12H,13H2,1H3,(H,27,30).
What are the key properties of 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 458.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 27372434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).