8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline

C26H25ClFN3O2 — CID 156879672

IUPAC8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
SMILESFc1ccc(-c2c(C3CCOCC3)nc(Cl)c3cc4c(cnn4C4CCCCO4)cc23)cc1
InChIInChI=1S/C26H25ClFN3O2/c27-26-21-14-22-18(15-29-31(22)23-3-1-2-10-33-23)13-20(21)24(16-4-6-19(28)7-5-16)25(30-26)17-8-11-32-12-9-17/h4-7,13-15,17,23H,1-3,8-12H2
InChIKeyDNIISVVGPHHMLU-UHFFFAOYSA-N
MW465.96 g/mol
LogP6.64
Rot. Bonds3

About 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline

8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline (PubChem CID 156879672) has the molecular formula C26H25ClFN3O2 and a molecular weight of 465.96 g/mol. Its IUPAC name is 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline.

Molecular Properties

Compound Name8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
PubChem CID156879672
Molecular FormulaC26H25ClFN3O2
Molecular Weight465.96 g/mol
Exact Mass465.16
IUPAC Name8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
SMILESFc1ccc(-c2c(C3CCOCC3)nc(Cl)c3cc4c(cnn4C4CCCCO4)cc23)cc1
InChIInChI=1S/C26H25ClFN3O2/c27-26-21-14-22-18(15-29-31(22)23-3-1-2-10-33-23)13-20(21)24(16-4-6-19(28)7-5-16)25(30-26)17-8-11-32-12-9-17/h4-7,13-15,17,23H,1-3,8-12H2
InChIKeyDNIISVVGPHHMLU-UHFFFAOYSA-N
XLogP6.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline?
The IUPAC name of 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline (CID 156879672) is 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline.
What is the SMILES notation for 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline?
The canonical SMILES for 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline is Fc1ccc(-c2c(C3CCOCC3)nc(Cl)c3cc4c(cnn4C4CCCCO4)cc23)cc1.
What is the InChIKey of 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline?
The InChIKey is DNIISVVGPHHMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O2/c27-26-21-14-22-18(15-29-31(22)23-3-1-2-10-33-23)13-20(21)24(16-4-6-19(28)7-5-16)25(30-26)17-8-11-32-12-9-17/h4-7,13-15,17,23H,1-3,8-12H2.
What are the key properties of 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline?
8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline has a molecular weight of 465.96 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline is sourced from PubChem (CID 156879672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).