(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C23H23FN4O2S — CID 70645416

IUPAC(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C23H23FN4O2S/c1-2-23-13-17-14-26-28(20-7-5-19(24)6-8-20)22(17)12-18(23)9-11-27(16-23)31(29,30)21-4-3-10-25-15-21/h3-8,10,12,14-15H,2,9,11,13,16H2,1H3/t23-/m1/s1
InChIKeyRNXKUIPVTWQIKH-HSZRJFAPSA-N
MW438.53 g/mol
LogP3.84
Rot. Bonds4

About (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 70645416) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID70645416
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C23H23FN4O2S/c1-2-23-13-17-14-26-28(20-7-5-19(24)6-8-20)22(17)12-18(23)9-11-27(16-23)31(29,30)21-4-3-10-25-15-21/h3-8,10,12,14-15H,2,9,11,13,16H2,1H3/t23-/m1/s1
InChIKeyRNXKUIPVTWQIKH-HSZRJFAPSA-N
XLogP3.84
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 123571413
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 78156662
(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 86669985
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
6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 123420647
(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)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 56848865
1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66780225
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66779864
(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 71715251
3-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]propanenitrile
CID 67096861

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 70645416) is (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccnc1)C2.
What is the InChIKey of (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is RNXKUIPVTWQIKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-2-23-13-17-14-26-28(20-7-5-19(24)6-8-20)22(17)12-18(23)9-11-27(16-23)31(29,30)21-4-3-10-25-15-21/h3-8,10,12,14-15H,2,9,11,13,16H2,1H3/t23-/m1/s1.
What are the key properties of (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 438.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 70645416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).