(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C24H24FN3O2S — CID 44454567

IUPAC(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCC1=CC=CC=C1S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C)C=NN4C5=CC=C(C=C5)F
InChIInChI=1S/C24H24FN3O2S/c1-17-5-3-4-6-23(17)31(29,30)27-12-11-19-13-22-18(14-24(19,2)16-27)15-26-28(22)21-9-7-20(25)8-10-21/h3-10,13,15H,11-12,14,16H2,1-2H3/t24-/m1/s1
InChIKeyZSXZJDQSKIQKLR-XMMPIXPASA-N
MW437.50 g/mol
LogP4.20
Rot. Bonds3

About (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 44454567) has the molecular formula C24H24FN3O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID44454567
Molecular FormulaC24H24FN3O2S
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCC1=CC=CC=C1S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C)C=NN4C5=CC=C(C=C5)F
InChIInChI=1S/C24H24FN3O2S/c1-17-5-3-4-6-23(17)31(29,30)27-12-11-19-13-22-18(14-24(19,2)16-27)15-26-28(22)21-9-7-20(25)8-10-21/h3-10,13,15H,11-12,14,16H2,1-2H3/t24-/m1/s1
InChIKeyZSXZJDQSKIQKLR-XMMPIXPASA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity804

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cort 108297
CID 44454750
(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 25110774
(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-(piperidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11562491
(4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11569834
4-[[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
CID 11591552
3-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]propanenitrile
CID 11620916
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
CID 11706478
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-2-methoxyethanamine
CID 44454533
(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-(3-methoxypropoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454672
(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454723
(4aR)-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454724
(4aR)-6-(4-tert-butylphenyl)sulfonyl-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454751

Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 44454567) is (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CC1=CC=CC=C1S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C)C=NN4C5=CC=C(C=C5)F.
What is the InChIKey of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is ZSXZJDQSKIQKLR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-17-5-3-4-6-23(17)31(29,30)27-12-11-19-13-22-18(14-24(19,2)16-27)15-26-28(22)21-9-7-20(25)8-10-21/h3-10,13,15H,11-12,14,16H2,1-2H3/t24-/m1/s1.
What are the key properties of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 437.50 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 44454567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).