7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline

C21H16ClF2N3O — CID 156879517

IUPAC7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline
SMILESFc1ccc(-c2c(C3CCOCC3)c(Cl)nc3c(F)c4[nH]ncc4cc23)cc1
InChIInChI=1S/C21H16ClF2N3O/c22-21-17(12-5-7-28-8-6-12)16(11-1-3-14(23)4-2-11)15-9-13-10-25-27-19(13)18(24)20(15)26-21/h1-4,9-10,12H,5-8H2,(H,25,27)
InChIKeyVQJSWTLWKYHPLC-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.60
Rot. Bonds2

About 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline

7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline (PubChem CID 156879517) has the molecular formula C21H16ClF2N3O and a molecular weight of 399.83 g/mol. Its IUPAC name is 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline.

Molecular Properties

Compound Name7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline
PubChem CID156879517
Molecular FormulaC21H16ClF2N3O
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline
SMILESFc1ccc(-c2c(C3CCOCC3)c(Cl)nc3c(F)c4[nH]ncc4cc23)cc1
InChIInChI=1S/C21H16ClF2N3O/c22-21-17(12-5-7-28-8-6-12)16(11-1-3-14(23)4-2-11)15-9-13-10-25-27-19(13)18(24)20(15)26-21/h1-4,9-10,12H,5-8H2,(H,25,27)
InChIKeyVQJSWTLWKYHPLC-UHFFFAOYSA-N
XLogP5.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline?
The IUPAC name of 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline (CID 156879517) is 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline.
What is the SMILES notation for 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline?
The canonical SMILES for 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline is Fc1ccc(-c2c(C3CCOCC3)c(Cl)nc3c(F)c4[nH]ncc4cc23)cc1.
What is the InChIKey of 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline?
The InChIKey is VQJSWTLWKYHPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O/c22-21-17(12-5-7-28-8-6-12)16(11-1-3-14(23)4-2-11)15-9-13-10-25-27-19(13)18(24)20(15)26-21/h1-4,9-10,12H,5-8H2,(H,25,27).
What are the key properties of 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline?
7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline has a molecular weight of 399.83 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline is sourced from PubChem (CID 156879517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).