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

C22H17FN4O3S — CID 27371821

IUPACmethyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H17FN4O3S/c1-30-22(29)16-4-2-3-5-17(16)25-20(28)13-31-21-19-12-18(26-27(19)11-10-24-21)14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,28)
InChIKeyQTQPSYFTYRGZIU-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.05
Rot. Bonds6

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

methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 27371821) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID27371821
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC Namemethyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H17FN4O3S/c1-30-22(29)16-4-2-3-5-17(16)25-20(28)13-31-21-19-12-18(26-27(19)11-10-24-21)14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,28)
InChIKeyQTQPSYFTYRGZIU-UHFFFAOYSA-N
XLogP4.05
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (CID 27371821) is methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(F)cc3)cc12.
What is the InChIKey of methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is QTQPSYFTYRGZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c1-30-22(29)16-4-2-3-5-17(16)25-20(28)13-31-21-19-12-18(26-27(19)11-10-24-21)14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,28).
What are the key properties of methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 436.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 27371821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).