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

C23H19ClN4O3S — CID 27651758

IUPACethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C23H19ClN4O3S/c1-2-31-23(30)17-5-3-4-6-18(17)26-21(29)14-32-22-20-13-19(27-28(20)12-11-25-22)15-7-9-16(24)10-8-15/h3-13H,2,14H2,1H3,(H,26,29)
InChIKeyVCUCYSWXGGTMPB-UHFFFAOYSA-N
MW466.95 g/mol
LogP4.96
Rot. Bonds7

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

ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 27651758) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID27651758
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC Nameethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C23H19ClN4O3S/c1-2-31-23(30)17-5-3-4-6-18(17)26-21(29)14-32-22-20-13-19(27-28(20)12-11-25-22)15-7-9-16(24)10-8-15/h3-13H,2,14H2,1H3,(H,26,29)
InChIKeyVCUCYSWXGGTMPB-UHFFFAOYSA-N
XLogP4.96
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (CID 27651758) is ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is VCUCYSWXGGTMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-2-31-23(30)17-5-3-4-6-18(17)26-21(29)14-32-22-20-13-19(27-28(20)12-11-25-22)15-7-9-16(24)10-8-15/h3-13H,2,14H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 466.95 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 27651758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).