[1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 118743679

About [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743679) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118743679
• Molecular Formula: C19H23F3N4O3S
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.14
• IUPAC Name: [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2Cc3c(C(=O)N4CCCC4)nn(C)c3C2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N4OS.C2HF3O2/c1-12-5-6-13(23-12)9-20-10-14-15(11-20)19(2)18-16(14)17(22)21-7-3-4-8-21;3-2(4,5)1(6)7/h5-6H,3-4,7-11H2,1-2H3;(H,6,7)
• InChIKey: PAJIFUCQSVDFCC-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 118743679) is [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2Cc3c(C(=O)N4CCCC4)nn(C)c3C2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is PAJIFUCQSVDFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c1-12-5-6-13(23-12)9-20-10-14-15(11-20)19(2)18-16(14)17(22)21-7-3-4-8-21;3-2(4,5)1(6)7/h5-6H,3-4,7-11H2,1-2H3;(H,6,7).

What are the key properties of [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?

[1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-5-[(5-methylthiophen-2-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).