4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C₁₇H₂₂F₃N₃O₃S — CID 118745178

About 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118745178) has the molecular formula C₁₇H₂₂F₃N₃O₃S and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 118745178
• Molecular Formula: C₁₇H₂₂F₃N₃O₃S
• Molecular Weight: 405.44 g/mol
• Exact Mass: 405.13
• IUPAC Name: 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
• SMILES: CCOCC1CN(Cc2cccs2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H21N3OS.C2HF3O2/c1-3-19-11-12-7-18(8-13-5-4-6-20-13)10-15-14(12)9-17(2)16-15;3-2(4,5)1(6)7/h4-6,9,12H,3,7-8,10-11H2,1-2H3;(H,6,7)
• InChIKey: HXOBZBMAHCNFDK-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.44
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 118745178) is 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CCOCC1CN(Cc2cccs2)Cc2nn(C)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is HXOBZBMAHCNFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c1-3-19-11-12-7-18(8-13-5-4-6-20-13)10-15-14(12)9-17(2)16-15;3-2(4,5)1(6)7/h4-6,9,12H,3,7-8,10-11H2,1-2H3;(H,6,7).

What are the key properties of 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?

4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118745178 — identifiers, structure, computed properties (public domain)

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