6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline

C25H17F2N3O — CID 142291666

IUPAC6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline
SMILESCOc1ccc(-c2cc(-c3ccc4cc(F)ccc4n3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H17F2N3O/c1-31-21-10-2-16(3-11-21)24-15-25(30(29-24)20-8-5-18(26)6-9-20)23-12-4-17-14-19(27)7-13-22(17)28-23/h2-15H,1H3
InChIKeyWMSHLWNWPVHDJZ-UHFFFAOYSA-N
MW413.43 g/mol
LogP6.04
Rot. Bonds4

About 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline

6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline (PubChem CID 142291666) has the molecular formula C25H17F2N3O and a molecular weight of 413.43 g/mol. Its IUPAC name is 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline.

Molecular Properties

Compound Name6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline
PubChem CID142291666
Molecular FormulaC25H17F2N3O
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline
SMILESCOc1ccc(-c2cc(-c3ccc4cc(F)ccc4n3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H17F2N3O/c1-31-21-10-2-16(3-11-21)24-15-25(30(29-24)20-8-5-18(26)6-9-20)23-12-4-17-14-19(27)7-13-22(17)28-23/h2-15H,1H3
InChIKeyWMSHLWNWPVHDJZ-UHFFFAOYSA-N
XLogP6.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline?
The IUPAC name of 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline (CID 142291666) is 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline.
What is the SMILES notation for 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline?
The canonical SMILES for 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline is COc1ccc(-c2cc(-c3ccc4cc(F)ccc4n3)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline?
The InChIKey is WMSHLWNWPVHDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O/c1-31-21-10-2-16(3-11-21)24-15-25(30(29-24)20-8-5-18(26)6-9-20)23-12-4-17-14-19(27)7-13-22(17)28-23/h2-15H,1H3.
What are the key properties of 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline?
6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline has a molecular weight of 413.43 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]quinoline is sourced from PubChem (CID 142291666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).