1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C28H31FN4O3S — CID 78156662

About 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 78156662) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 78156662
• Molecular Formula: C28H31FN4O3S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: COCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(N3CCCC3)c1)C2
• InChI: InChI=1S/C28H31FN4O3S/c1-36-20-28-17-21-18-30-33(24-9-7-23(29)8-10-24)27(21)15-22(28)11-14-32(19-28)37(34,35)26-6-4-5-25(16-26)31-12-2-3-13-31/h4-10,15-16,18H,2-3,11-14,17,19-20H2,1H3
• InChIKey: VHIHHHZQPMWNDM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 78156662) is 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is COCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(N3CCCC3)c1)C2.

What is the InChIKey of 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is VHIHHHZQPMWNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-36-20-28-17-21-18-30-33(24-9-7-23(29)8-10-24)27(21)15-22(28)11-14-32(19-28)37(34,35)26-6-4-5-25(16-26)31-12-2-3-13-31/h4-10,15-16,18H,2-3,11-14,17,19-20H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 522.65 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 78156662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).