(1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C15H22F3N5O5S — CID 155823504

About (1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

(1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155823504) has the molecular formula C15H22F3N5O5S and a molecular weight of 441.43 g/mol. Its IUPAC name is (1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155823504
• Molecular Formula: C15H22F3N5O5S
• Molecular Weight: 441.43 g/mol
• Exact Mass: 441.13
• IUPAC Name: (1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(C(=O)c2nn(C)c3c2CN(S(C)(=O)=O)C3)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H21N5O3S.C2HF3O2/c1-15-4-6-17(7-5-15)13(19)12-10-8-18(22(3,20)21)9-11(10)16(2)14-12;3-2(4,5)1(6)7/h4-9H2,1-3H3;(H,6,7)
• InChIKey: BKMYPZXYVBJARM-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.43
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155823504) is (1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)c2nn(C)c3c2CN(S(C)(=O)=O)C3)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is BKMYPZXYVBJARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S.C2HF3O2/c1-15-4-6-17(7-5-15)13(19)12-10-8-18(22(3,20)21)9-11(10)16(2)14-12;3-2(4,5)1(6)7/h4-9H2,1-3H3;(H,6,7).

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

(1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 441.43 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).