5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one

C22H14FN5O4 — CID 27372905

IUPAC5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H14FN5O4/c23-15-4-1-13(2-5-15)16-10-17-22(29)27(7-8-28(17)25-16)11-20-24-21(26-32-20)14-3-6-18-19(9-14)31-12-30-18/h1-10H,11-12H2
InChIKeyAIXUGQDOTDFHGJ-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.13
Rot. Bonds4

About 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one

5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 27372905) has the molecular formula C22H14FN5O4 and a molecular weight of 431.38 g/mol. Its IUPAC name is 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID27372905
Molecular FormulaC22H14FN5O4
Molecular Weight431.38 g/mol
Exact Mass431.10
IUPAC Name5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H14FN5O4/c23-15-4-1-13(2-5-15)16-10-17-22(29)27(7-8-28(17)25-16)11-20-24-21(26-32-20)14-3-6-18-19(9-14)31-12-30-18/h1-10H,11-12H2
InChIKeyAIXUGQDOTDFHGJ-UHFFFAOYSA-N
XLogP3.13
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one (CID 27372905) is 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one is O=c1c2cc(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is AIXUGQDOTDFHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O4/c23-15-4-1-13(2-5-15)16-10-17-22(29)27(7-8-28(17)25-16)11-20-24-21(26-32-20)14-3-6-18-19(9-14)31-12-30-18/h1-10H,11-12H2.
What are the key properties of 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one?
5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 431.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 27372905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).