5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline

C28H27FN2O2S — CID 135063229

IUPAC5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline
SMILESCCCCC1=Cc2ccc(F)cc2C2C=C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)N12
InChIInChI=1S/C28H27FN2O2S/c1-3-4-10-24-17-22-13-14-23(29)18-26(22)28-19-27(21-8-6-5-7-9-21)31(30(24)28)34(32,33)25-15-11-20(2)12-16-25/h5-9,11-19,28H,3-4,10H2,1-2H3
InChIKeyFVQHBCNRQZSHRO-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.68
Rot. Bonds6

About 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline

5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline (PubChem CID 135063229) has the molecular formula C28H27FN2O2S and a molecular weight of 474.60 g/mol. Its IUPAC name is 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline
PubChem CID135063229
Molecular FormulaC28H27FN2O2S
Molecular Weight474.60 g/mol
Exact Mass474.18
IUPAC Name5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline
SMILESCCCCC1=Cc2ccc(F)cc2C2C=C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)N12
InChIInChI=1S/C28H27FN2O2S/c1-3-4-10-24-17-22-13-14-23(29)18-26(22)28-19-27(21-8-6-5-7-9-21)31(30(24)28)34(32,33)25-15-11-20(2)12-16-25/h5-9,11-19,28H,3-4,10H2,1-2H3
InChIKeyFVQHBCNRQZSHRO-UHFFFAOYSA-N
XLogP6.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline (CID 135063229) is 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline is CCCCC1=Cc2ccc(F)cc2C2C=C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)N12.
What is the InChIKey of 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline?
The InChIKey is FVQHBCNRQZSHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O2S/c1-3-4-10-24-17-22-13-14-23(29)18-26(22)28-19-27(21-8-6-5-7-9-21)31(30(24)28)34(32,33)25-15-11-20(2)12-16-25/h5-9,11-19,28H,3-4,10H2,1-2H3.
What are the key properties of 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline?
5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline has a molecular weight of 474.60 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-fluoro-3-(4-methylphenyl)sulfonyl-2-phenyl-10bH-pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 135063229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).