[(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

C28H27FN6O2S — CID 135160012

About [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

[(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 135160012) has the molecular formula C28H27FN6O2S and a molecular weight of 530.63 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 135160012
• Molecular Formula: C28H27FN6O2S
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.19
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• SMILES: CCCn1cc(S(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cn1
• InChI: InChI=1S/C28H27FN6O2S/c1-2-12-33-18-24(17-31-33)38(37)34-13-10-21-14-26-20(16-32-35(26)23-8-6-22(29)7-9-23)15-28(21,19-34)27(36)25-5-3-4-11-30-25/h3-9,11,14,16-18H,2,10,12-13,15,19H2,1H3/t28-,38?/m0/s1
• InChIKey: MPACGPVBPDRHHK-XRTOLJPQSA-N
• XLogP: 4.25
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 135160012) is [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is CCCn1cc(S(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cn1.

What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The InChIKey is MPACGPVBPDRHHK-XRTOLJPQSA-N. The full InChI is InChI=1S/C28H27FN6O2S/c1-2-12-33-18-24(17-31-33)38(37)34-13-10-21-14-26-20(16-32-35(26)23-8-6-22(29)7-9-23)15-28(21,19-34)27(36)25-5-3-4-11-30-25/h3-9,11,14,16-18H,2,10,12-13,15,19H2,1H3/t28-,38?/m0/s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

[(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 530.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 135160012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).