methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

C22H24FN5O4S — CID 163797551

About methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (PubChem CID 163797551) has the molecular formula C22H24FN5O4S and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
• PubChem CID: 163797551
• Molecular Formula: C22H24FN5O4S
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.15
• IUPAC Name: methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
• SMILES: C/N=C/C(=CN)S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)OC)C1
• InChI: InChI=1S/C22H24FN5O4S/c1-25-13-19(11-24)33(30,31)27-8-7-16-9-20-15(10-22(16,14-27)21(29)32-2)12-26-28(20)18-5-3-17(23)4-6-18/h3-6,9,11-13H,7-8,10,14,24H2,1-2H3/b19-11?,25-13+/t22-/m0/s1
• InChIKey: NTZGGFBJBSSZDB-VSBITRKISA-N
• XLogP: 1.65
• TPSA: 119.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The IUPAC name of methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (CID 163797551) is methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

What is the SMILES notation for methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The canonical SMILES for methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is C/N=C/C(=CN)S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)OC)C1.

What is the InChIKey of methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The InChIKey is NTZGGFBJBSSZDB-VSBITRKISA-N. The full InChI is InChI=1S/C22H24FN5O4S/c1-25-13-19(11-24)33(30,31)27-8-7-16-9-20-15(10-22(16,14-27)21(29)32-2)12-26-28(20)18-5-3-17(23)4-6-18/h3-6,9,11-13H,7-8,10,14,24H2,1-2H3/b19-11?,25-13+/t22-/m0/s1.

What are the key properties of methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is sourced from PubChem (CID 163797551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).