ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate

C25H24N4O4S — CID 53334326

IUPACethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(OCC)cc3)cc12
InChIInChI=1S/C25H24N4O4S/c1-3-32-18-11-9-17(10-12-18)21-15-22-24(26-13-14-29(22)28-21)34-16-23(30)27-20-8-6-5-7-19(20)25(31)33-4-2/h5-15H,3-4,16H2,1-2H3,(H,27,30)
InChIKeyBEXQBCKHXTUIER-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.70
Rot. Bonds9

About ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 53334326) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID53334326
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Nameethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(OCC)cc3)cc12
InChIInChI=1S/C25H24N4O4S/c1-3-32-18-11-9-17(10-12-18)21-15-22-24(26-13-14-29(22)28-21)34-16-23(30)27-20-8-6-5-7-19(20)25(31)33-4-2/h5-15H,3-4,16H2,1-2H3,(H,27,30)
InChIKeyBEXQBCKHXTUIER-UHFFFAOYSA-N
XLogP4.70
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53334301
N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334329
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53334296
N-(2,4-difluorophenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334331
N-(2,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334299
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-(2-phenylethyl)acetamide
CID 71824995
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
ethyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651732
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 53334307

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (CID 53334326) is ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(OCC)cc3)cc12.
What is the InChIKey of ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is BEXQBCKHXTUIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-3-32-18-11-9-17(10-12-18)21-15-22-24(26-13-14-29(22)28-21)34-16-23(30)27-20-8-6-5-7-19(20)25(31)33-4-2/h5-15H,3-4,16H2,1-2H3,(H,27,30).
What are the key properties of ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 476.56 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 53334326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).