(4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H27FN6O3S — CID 118096841

IUPAC(4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COc3ccccn3)C2)cn1
InChIInChI=1S/C27H27FN6O3S/c1-2-32-17-24(16-30-32)38(35,36)33-12-10-21-13-25-20(15-31-34(25)23-8-6-22(28)7-9-23)14-27(21,18-33)19-37-26-5-3-4-11-29-26/h3-9,11,13,15-17H,2,10,12,14,18-19H2,1H3/t27-/m1/s1
InChIKeyOFXTWRCKLAFAHA-HHHXNRCGSA-N
MW534.62 g/mol
LogP3.72
Rot. Bonds7

About (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 118096841) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID118096841
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name(4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COc3ccccn3)C2)cn1
InChIInChI=1S/C27H27FN6O3S/c1-2-32-17-24(16-30-32)38(35,36)33-12-10-21-13-25-20(15-31-34(25)23-8-6-22(28)7-9-23)14-27(21,18-33)19-37-26-5-3-4-11-29-26/h3-9,11,13,15-17H,2,10,12,14,18-19H2,1H3/t27-/m1/s1
InChIKeyOFXTWRCKLAFAHA-HHHXNRCGSA-N
XLogP3.72
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 118096841) is (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COc3ccccn3)C2)cn1.
What is the InChIKey of (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is OFXTWRCKLAFAHA-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-2-32-17-24(16-30-32)38(35,36)33-12-10-21-13-25-20(15-31-34(25)23-8-6-22(28)7-9-23)14-27(21,18-33)19-37-26-5-3-4-11-29-26/h3-9,11,13,15-17H,2,10,12,14,18-19H2,1H3/t27-/m1/s1.
What are the key properties of (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 534.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 118096841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).