1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline

C28H19FN4OS — CID 16733959

IUPAC1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline
SMILESCS(=O)c1ccc(-c2nn(-c3ccc(F)cc3)c3c2cc(-c2cccnc2)c2cnccc23)cc1
InChIInChI=1S/C28H19FN4OS/c1-35(34)22-10-4-18(5-11-22)27-25-15-24(19-3-2-13-30-16-19)26-17-31-14-12-23(26)28(25)33(32-27)21-8-6-20(29)7-9-21/h2-17H,1H3
InChIKeyHXMPAJQAMPIZPR-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.18
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline

1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline (PubChem CID 16733959) has the molecular formula C28H19FN4OS and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline
PubChem CID16733959
Molecular FormulaC28H19FN4OS
Molecular Weight478.55 g/mol
Exact Mass478.13
IUPAC Name1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline
SMILESCS(=O)c1ccc(-c2nn(-c3ccc(F)cc3)c3c2cc(-c2cccnc2)c2cnccc23)cc1
InChIInChI=1S/C28H19FN4OS/c1-35(34)22-10-4-18(5-11-22)27-25-15-24(19-3-2-13-30-16-19)26-17-31-14-12-23(26)28(25)33(32-27)21-8-6-20(29)7-9-21/h2-17H,1H3
InChIKeyHXMPAJQAMPIZPR-UHFFFAOYSA-N
XLogP6.18
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline (CID 16733959) is 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline is CS(=O)c1ccc(-c2nn(-c3ccc(F)cc3)c3c2cc(-c2cccnc2)c2cnccc23)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline?
The InChIKey is HXMPAJQAMPIZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4OS/c1-35(34)22-10-4-18(5-11-22)27-25-15-24(19-3-2-13-30-16-19)26-17-31-14-12-23(26)28(25)33(32-27)21-8-6-20(29)7-9-21/h2-17H,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline?
1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline has a molecular weight of 478.55 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline is sourced from PubChem (CID 16733959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).