1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone

C22H20FN5O2 — CID 16734777

IUPAC1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)CC1
InChIInChI=1S/C22H20FN5O2/c23-16-1-3-17(4-2-16)28-22-15(12-25-28)11-20(19-13-24-6-5-18(19)22)26-7-9-27(10-8-26)21(30)14-29/h1-6,11-13,29H,7-10,14H2
InChIKeySCKMUBPRXJJDLO-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.35
Rot. Bonds3

About 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 16734777) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID16734777
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)CC1
InChIInChI=1S/C22H20FN5O2/c23-16-1-3-17(4-2-16)28-22-15(12-25-28)11-20(19-13-24-6-5-18(19)22)26-7-9-27(10-8-26)21(30)14-29/h1-6,11-13,29H,7-10,14H2
InChIKeySCKMUBPRXJJDLO-UHFFFAOYSA-N
XLogP2.35
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone (CID 16734777) is 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)CC1.
What is the InChIKey of 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is SCKMUBPRXJJDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-16-1-3-17(4-2-16)28-22-15(12-25-28)11-20(19-13-24-6-5-18(19)22)26-7-9-27(10-8-26)21(30)14-29/h1-6,11-13,29H,7-10,14H2.
What are the key properties of 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 405.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 16734777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).