N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

C23H21ClN4O2S — CID 53334329

IUPACN-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)cc4Cl)nccn3n2)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-3-30-17-7-5-16(6-8-17)20-13-21-23(25-10-11-28(21)27-20)31-14-22(29)26-19-9-4-15(2)12-18(19)24/h4-13H,3,14H2,1-2H3,(H,26,29)
InChIKeyZOJMHJDUDWUMTR-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.49
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 53334329) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
PubChem CID53334329
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)cc4Cl)nccn3n2)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-3-30-17-7-5-16(6-8-17)20-13-21-23(25-10-11-28(21)27-20)31-14-22(29)26-19-9-4-15(2)12-18(19)24/h4-13H,3,14H2,1-2H3,(H,26,29)
InChIKeyZOJMHJDUDWUMTR-UHFFFAOYSA-N
XLogP5.49
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
N-(2,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334299
N-(2,4-difluorophenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334331
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-(4-fluorophenyl)acetamide
CID 53334320
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53334296
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53334301
N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334217
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53334341
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-(2-phenylethyl)acetamide
CID 71824995
N-(2,6-dimethylphenyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509335

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 53334329) is N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)cc4Cl)nccn3n2)cc1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The InChIKey is ZOJMHJDUDWUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-3-30-17-7-5-16(6-8-17)20-13-21-23(25-10-11-28(21)27-20)31-14-22(29)26-19-9-4-15(2)12-18(19)24/h4-13H,3,14H2,1-2H3,(H,26,29).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 452.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 53334329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).