N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

C22H17FN4O3S — CID 45498307

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESO=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H17FN4O3S/c23-15-3-1-14(2-4-15)17-12-18-22(24-7-8-27(18)26-17)31-13-21(28)25-16-5-6-19-20(11-16)30-10-9-29-19/h1-8,11-12H,9-10,13H2,(H,25,28)
InChIKeyOIIZHQPQTVLPAV-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.04
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 45498307) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
PubChem CID45498307
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESO=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H17FN4O3S/c23-15-3-1-14(2-4-15)17-12-18-22(24-7-8-27(18)26-17)31-13-21(28)25-16-5-6-19-20(11-16)30-10-9-29-19/h1-8,11-12H,9-10,13H2,(H,25,28)
InChIKeyOIIZHQPQTVLPAV-UHFFFAOYSA-N
XLogP4.04
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 53334320
N-(4-ethylphenyl)-2-[2-(4-ethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27372018
N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852143
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-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
CID 27564776
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815075
4-ethylsulfanyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
CID 50772078
methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27371671
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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 45498307) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The InChIKey is OIIZHQPQTVLPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c23-15-3-1-14(2-4-15)17-12-18-22(24-7-8-27(18)26-17)31-13-21(28)25-16-5-6-19-20(11-16)30-10-9-29-19/h1-8,11-12H,9-10,13H2,(H,25,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 436.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 45498307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).