4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide

C26H23FN4O2S — CID 156879900

IUPAC4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nc(C(C)C)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C26H23FN4O2S/c1-15(2)25-24(16-4-8-19(27)9-5-16)21-12-18-14-29-31-23(18)13-22(21)26(30-25)17-6-10-20(11-7-17)34(32,33)28-3/h4-15,28H,1-3H3,(H,29,31)
InChIKeyMDKMIELHDUFQMN-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.62
Rot. Bonds5

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

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide (PubChem CID 156879900) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide
PubChem CID156879900
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nc(C(C)C)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C26H23FN4O2S/c1-15(2)25-24(16-4-8-19(27)9-5-16)21-12-18-14-29-31-23(18)13-22(21)26(30-25)17-6-10-20(11-7-17)34(32,33)28-3/h4-15,28H,1-3H3,(H,29,31)
InChIKeyMDKMIELHDUFQMN-UHFFFAOYSA-N
XLogP5.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide (CID 156879900) is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2nc(C(C)C)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide?
The InChIKey is MDKMIELHDUFQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-15(2)25-24(16-4-8-19(27)9-5-16)21-12-18-14-29-31-23(18)13-22(21)26(30-25)17-6-10-20(11-7-17)34(32,33)28-3/h4-15,28H,1-3H3,(H,29,31).
What are the key properties of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide?
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide has a molecular weight of 474.56 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 156879900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).