[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

C25H26FN7O3S2 — CID 123630765

IUPAC[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
SMILESCCCn1ncc(S(=O)(=O)N2CCC3Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cscn3)C2)n1
InChIInChI=1S/C25H26FN7O3S2/c1-2-8-32-28-13-23(30-32)38(35,36)31-9-7-18-10-22-17(12-29-33(22)20-5-3-19(26)4-6-20)11-25(18,15-31)24(34)21-14-37-16-27-21/h3-6,12-14,16,18H,2,7-11,15H2,1H3
InChIKeyHMRQYZWVZUZJFV-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.15
Rot. Bonds7

About [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

[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 (PubChem CID 123630765) has the molecular formula C25H26FN7O3S2 and a molecular weight of 555.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123630765
Molecular FormulaC25H26FN7O3S2
Molecular Weight555.66 g/mol
Exact Mass555.15
IUPAC Name[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
SMILESCCCn1ncc(S(=O)(=O)N2CCC3Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cscn3)C2)n1
InChIInChI=1S/C25H26FN7O3S2/c1-2-8-32-28-13-23(30-32)38(35,36)31-9-7-18-10-22-17(12-29-33(22)20-5-3-19(26)4-6-20)11-25(18,15-31)24(34)21-14-37-16-27-21/h3-6,12-14,16,18H,2,7-11,15H2,1H3
InChIKeyHMRQYZWVZUZJFV-UHFFFAOYSA-N
XLogP3.15
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCn1ncc(S(=O)(=O)N2CCC3Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cscn3)C2)n1.
What is the InChIKey of [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?
The InChIKey is HMRQYZWVZUZJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S2/c1-2-8-32-28-13-23(30-32)38(35,36)31-9-7-18-10-22-17(12-29-33(22)20-5-3-19(26)4-6-20)11-25(18,15-31)24(34)21-14-37-16-27-21/h3-6,12-14,16,18H,2,7-11,15H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 555.66 g/mol, XLogP of 3.15, 7 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-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 123630765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).