5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline

C26H22FN3O2S — CID 166783445

IUPAC5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline
SMILESCC(C)c1nc(-c2ccc(S(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O2S/c1-15(2)25-24(16-4-8-19(27)9-5-16)21-12-18-14-28-30-23(18)13-22(21)26(29-25)17-6-10-20(11-7-17)33(3,31)32/h4-15H,1-3H3,(H,28,30)
InChIKeyWMTJHBXMFJLMNL-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.11
Rot. Bonds4

About 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline

5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline (PubChem CID 166783445) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline.

Molecular Properties

Compound Name5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline
PubChem CID166783445
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline
SMILESCC(C)c1nc(-c2ccc(S(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O2S/c1-15(2)25-24(16-4-8-19(27)9-5-16)21-12-18-14-28-30-23(18)13-22(21)26(29-25)17-6-10-20(11-7-17)33(3,31)32/h4-15H,1-3H3,(H,28,30)
InChIKeyWMTJHBXMFJLMNL-UHFFFAOYSA-N
XLogP6.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline?
The IUPAC name of 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline (CID 166783445) is 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline.
What is the SMILES notation for 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline?
The canonical SMILES for 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline is CC(C)c1nc(-c2ccc(S(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline?
The InChIKey is WMTJHBXMFJLMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-15(2)25-24(16-4-8-19(27)9-5-16)21-12-18-14-28-30-23(18)13-22(21)26(29-25)17-6-10-20(11-7-17)33(3,31)32/h4-15H,1-3H3,(H,28,30).
What are the key properties of 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline?
5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline has a molecular weight of 459.55 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-8-(4-methylsulfonylphenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinoline is sourced from PubChem (CID 166783445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).