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

C21H16FN3O4 — CID 91889196

IUPAC5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3ccc(F)cc3)nn2ccn1CC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H16FN3O4/c22-15-4-1-13(2-5-15)16-10-17-21(27)24(7-8-25(17)23-16)11-18(26)14-3-6-19-20(9-14)29-12-28-19/h1-10,18,26H,11-12H2
InChIKeyQGEMQAQPDOSGGM-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.76
Rot. Bonds4

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

5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 91889196) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID91889196
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3ccc(F)cc3)nn2ccn1CC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H16FN3O4/c22-15-4-1-13(2-5-15)16-10-17-21(27)24(7-8-25(17)23-16)11-18(26)14-3-6-19-20(9-14)29-12-28-19/h1-10,18,26H,11-12H2
InChIKeyQGEMQAQPDOSGGM-UHFFFAOYSA-N
XLogP2.76
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one (CID 91889196) is 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one is O=c1c2cc(-c3ccc(F)cc3)nn2ccn1CC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is QGEMQAQPDOSGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c22-15-4-1-13(2-5-15)16-10-17-21(27)24(7-8-25(17)23-16)11-18(26)14-3-6-19-20(9-14)29-12-28-19/h1-10,18,26H,11-12H2.
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one?
5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 393.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 91889196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).