2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide

C23H22N4O2S2 — CID 53334341

IUPAC2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(SC)c4)nccn3n2)cc1
InChIInChI=1S/C23H22N4O2S2/c1-3-29-18-9-7-16(8-10-18)20-14-21-23(24-11-12-27(21)26-20)31-15-22(28)25-17-5-4-6-19(13-17)30-2/h4-14H,3,15H2,1-2H3,(H,25,28)
InChIKeyABQDAVRJZINMCJ-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.25
Rot. Bonds8

About 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide

2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53334341) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53334341
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(SC)c4)nccn3n2)cc1
InChIInChI=1S/C23H22N4O2S2/c1-3-29-18-9-7-16(8-10-18)20-14-21-23(24-11-12-27(21)26-20)31-15-22(28)25-17-5-4-6-19(13-17)30-2/h4-14H,3,15H2,1-2H3,(H,25,28)
InChIKeyABQDAVRJZINMCJ-UHFFFAOYSA-N
XLogP5.25
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 53334376
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 53334320
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53334296
ethyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651732
N-(3-methoxyphenyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509399
N-(3-methoxyphenyl)-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
CID 27444905
N-(2,4-difluorophenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334331
ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651728
ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 53334326
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53334301
2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 121063799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (CID 53334341) is 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is CCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(SC)c4)nccn3n2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is ABQDAVRJZINMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-3-29-18-9-7-16(8-10-18)20-14-21-23(24-11-12-27(21)26-20)31-15-22(28)25-17-5-4-6-19(13-17)30-2/h4-14H,3,15H2,1-2H3,(H,25,28).
What are the key properties of 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 450.59 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53334341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).