[1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone

C25H26FN7O3S2 — CID 123243329

IUPAC[1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESCC(C)n1ncc(S(=O)(=O)N2CCC3Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3nccs3)C2)n1
InChIInChI=1S/C25H26FN7O3S2/c1-16(2)33-29-14-22(30-33)38(35,36)31-9-7-18-11-21-17(13-28-32(21)20-5-3-19(26)4-6-20)12-25(18,15-31)23(34)24-27-8-10-37-24/h3-6,8,10,13-14,16,18H,7,9,11-12,15H2,1-2H3
InChIKeyKWBSQICNFDZZLK-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.32
Rot. Bonds6

About [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone

[1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 123243329) has the molecular formula C25H26FN7O3S2 and a molecular weight of 555.66 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID123243329
Molecular FormulaC25H26FN7O3S2
Molecular Weight555.66 g/mol
Exact Mass555.15
IUPAC Name[1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESCC(C)n1ncc(S(=O)(=O)N2CCC3Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3nccs3)C2)n1
InChIInChI=1S/C25H26FN7O3S2/c1-16(2)33-29-14-22(30-33)38(35,36)31-9-7-18-11-21-17(13-28-32(21)20-5-3-19(26)4-6-20)12-25(18,15-31)23(34)24-27-8-10-37-24/h3-6,8,10,13-14,16,18H,7,9,11-12,15H2,1-2H3
InChIKeyKWBSQICNFDZZLK-UHFFFAOYSA-N
XLogP3.32
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 118092354
[1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 123804202
[(4aR,8aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 139369327
[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 123630765
[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 139334047
methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092363
methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092338
[1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 146227421
tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 118092370
[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 163469708
6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
CID 118097395
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

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 123243329) is [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is CC(C)n1ncc(S(=O)(=O)N2CCC3Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3nccs3)C2)n1.
What is the InChIKey of [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is KWBSQICNFDZZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S2/c1-16(2)33-29-14-22(30-33)38(35,36)31-9-7-18-11-21-17(13-28-32(21)20-5-3-19(26)4-6-20)12-25(18,15-31)23(34)24-27-8-10-37-24/h3-6,8,10,13-14,16,18H,7,9,11-12,15H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
[1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 555.66 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 123243329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).