7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline

C28H23ClFN3O3S — CID 156879665

IUPAC7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline
SMILESCc1ccc(S(=O)(=O)n2ncc3cc4c(-c5ccc(F)cc5)c(C5CCOCC5)c(Cl)nc4cc32)cc1
InChIInChI=1S/C28H23ClFN3O3S/c1-17-2-8-22(9-3-17)37(34,35)33-25-15-24-23(14-20(25)16-31-33)26(18-4-6-21(30)7-5-18)27(28(29)32-24)19-10-12-36-13-11-19/h2-9,14-16,19H,10-13H2,1H3
InChIKeyZPVJNQJCYQVBJO-UHFFFAOYSA-N
MW536.03 g/mol
LogP6.48
Rot. Bonds4

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

7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline (PubChem CID 156879665) has the molecular formula C28H23ClFN3O3S and a molecular weight of 536.03 g/mol. Its IUPAC name is 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline.

Molecular Properties

Compound Name7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline
PubChem CID156879665
Molecular FormulaC28H23ClFN3O3S
Molecular Weight536.03 g/mol
Exact Mass535.11
IUPAC Name7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline
SMILESCc1ccc(S(=O)(=O)n2ncc3cc4c(-c5ccc(F)cc5)c(C5CCOCC5)c(Cl)nc4cc32)cc1
InChIInChI=1S/C28H23ClFN3O3S/c1-17-2-8-22(9-3-17)37(34,35)33-25-15-24-23(14-20(25)16-31-33)26(18-4-6-21(30)7-5-18)27(28(29)32-24)19-10-12-36-13-11-19/h2-9,14-16,19H,10-13H2,1H3
InChIKeyZPVJNQJCYQVBJO-UHFFFAOYSA-N
XLogP6.48
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline
CID 156879517
8-Chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
CID 156879672
7-Chloro-9-fluoro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]quinoline
CID 156879816
8-Chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
CID 156879859
1-((1-(4-chlorophenylsulfonyl)piperidin-4-yl)methyl)-5-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)-1H-indole
CID 118678067

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline?
The IUPAC name of 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline (CID 156879665) is 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline.
What is the SMILES notation for 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline?
The canonical SMILES for 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline is Cc1ccc(S(=O)(=O)n2ncc3cc4c(-c5ccc(F)cc5)c(C5CCOCC5)c(Cl)nc4cc32)cc1.
What is the InChIKey of 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline?
The InChIKey is ZPVJNQJCYQVBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O3S/c1-17-2-8-22(9-3-17)37(34,35)33-25-15-24-23(14-20(25)16-31-33)26(18-4-6-21(30)7-5-18)27(28(29)32-24)19-10-12-36-13-11-19/h2-9,14-16,19H,10-13H2,1H3.
What are the key properties of 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline?
7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline has a molecular weight of 536.03 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(oxan-4-yl)pyrazolo[4,3-g]quinoline is sourced from PubChem (CID 156879665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).