6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H29F2N3O2S — CID 11569557

IUPAC6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H29F2N3O2S/c1-2-3-14-35(33,34)31-13-12-22-15-26-21(18-30-32(26)25-10-8-24(29)9-11-25)17-27(22,19-31)16-20-4-6-23(28)7-5-20/h4-11,15,18H,2-3,12-14,16-17,19H2,1H3
InChIKeyDYZUEMUBWZBGSS-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.15
Rot. Bonds7

About 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11569557) has the molecular formula C27H29F2N3O2S and a molecular weight of 497.61 g/mol. Its IUPAC name is 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11569557
Molecular FormulaC27H29F2N3O2S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H29F2N3O2S/c1-2-3-14-35(33,34)31-13-12-22-15-26-21(18-30-32(26)25-10-8-24(29)9-11-25)17-27(22,19-31)16-20-4-6-23(28)7-5-20/h4-11,15,18H,2-3,12-14,16-17,19H2,1H3
InChIKeyDYZUEMUBWZBGSS-UHFFFAOYSA-N
XLogP5.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11569557) is 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1.
What is the InChIKey of 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is DYZUEMUBWZBGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2S/c1-2-3-14-35(33,34)31-13-12-22-15-26-21(18-30-32(26)25-10-8-24(29)9-11-25)17-27(22,19-31)16-20-4-6-23(28)7-5-20/h4-11,15,18H,2-3,12-14,16-17,19H2,1H3.
What are the key properties of 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 497.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11569557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).