2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole

C25H26FN7O3S2 — CID 118096861

IUPAC2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole
SMILESCCCn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3nccs3)C2)n1
InChIInChI=1S/C25H26FN7O3S2/c1-2-9-32-28-15-23(30-32)38(34,35)31-10-7-19-12-22-18(14-29-33(22)21-5-3-20(26)4-6-21)13-25(19,16-31)17-36-24-27-8-11-37-24/h3-6,8,11-12,14-15H,2,7,9-10,13,16-17H2,1H3
InChIKeyYBZFWFZSURYQRF-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.57
Rot. Bonds8

About 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole

2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole (PubChem CID 118096861) has the molecular formula C25H26FN7O3S2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole
PubChem CID118096861
Molecular FormulaC25H26FN7O3S2
Molecular Weight555.66 g/mol
Exact Mass555.15
IUPAC Name2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole
SMILESCCCn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3nccs3)C2)n1
InChIInChI=1S/C25H26FN7O3S2/c1-2-9-32-28-15-23(30-32)38(34,35)31-10-7-19-12-22-18(14-29-33(22)21-5-3-20(26)4-6-21)13-25(19,16-31)17-36-24-27-8-11-37-24/h3-6,8,11-12,14-15H,2,7,9-10,13,16-17H2,1H3
InChIKeyYBZFWFZSURYQRF-UHFFFAOYSA-N
XLogP3.57
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole with MolForge

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Related Compounds

(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 70645416
1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 144849434
(4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 56848920
(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 86669985
(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 56848865
6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 123420647
1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 123865110
1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096809
(4aR)-6-butylsulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11591048
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 78156662
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66779864
7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine
CID 66780493

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole?
The IUPAC name of 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole (CID 118096861) is 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole is CCCn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3nccs3)C2)n1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole?
The InChIKey is YBZFWFZSURYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S2/c1-2-9-32-28-15-23(30-32)38(34,35)31-10-7-19-12-22-18(14-29-33(22)21-5-3-20(26)4-6-21)13-25(19,16-31)17-36-24-27-8-11-37-24/h3-6,8,11-12,14-15H,2,7,9-10,13,16-17H2,1H3.
What are the key properties of 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole?
2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole has a molecular weight of 555.66 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]-1,3-thiazole is sourced from PubChem (CID 118096861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).