5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one

C25H23N3O5 — CID 163353551

IUPAC5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCOc1ccccc1-c1cc2c(=O)n(CC(=O)c3ccc4c(c3)OCO4)ccn2n1
InChIInChI=1S/C25H23N3O5/c1-2-3-12-31-22-7-5-4-6-18(22)19-14-20-25(30)27(10-11-28(20)26-19)15-21(29)17-8-9-23-24(13-17)33-16-32-23/h4-11,13-14H,2-3,12,15-16H2,1H3
InChIKeyPJXJOHBKOHDMBB-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.95
Rot. Bonds8

About 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one

5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 163353551) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID163353551
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCOc1ccccc1-c1cc2c(=O)n(CC(=O)c3ccc4c(c3)OCO4)ccn2n1
InChIInChI=1S/C25H23N3O5/c1-2-3-12-31-22-7-5-4-6-18(22)19-14-20-25(30)27(10-11-28(20)26-19)15-21(29)17-8-9-23-24(13-17)33-16-32-23/h4-11,13-14H,2-3,12,15-16H2,1H3
InChIKeyPJXJOHBKOHDMBB-UHFFFAOYSA-N
XLogP3.95
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one (CID 163353551) is 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one is CCCCOc1ccccc1-c1cc2c(=O)n(CC(=O)c3ccc4c(c3)OCO4)ccn2n1.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is PJXJOHBKOHDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-2-3-12-31-22-7-5-4-6-18(22)19-14-20-25(30)27(10-11-28(20)26-19)15-21(29)17-8-9-23-24(13-17)33-16-32-23/h4-11,13-14H,2-3,12,15-16H2,1H3.
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 445.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 163353551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).