9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155866496

About 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155866496) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155866496
• Molecular Formula: C19H21F3N4O4S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.12
• IUPAC Name: 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1nccc1C(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20N4O2S.C2HF3O2/c1-19-14(3-7-18-19)15(22)20-8-2-5-17(12-20)6-9-21(16(17)23)13-4-10-24-11-13;3-2(4,5)1(6)7/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3;(H,6,7)
• InChIKey: UKZGWUQKZNKISD-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155866496) is 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is UKZGWUQKZNKISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c1-19-14(3-7-18-19)15(22)20-8-2-5-17(12-20)6-9-21(16(17)23)13-4-10-24-11-13;3-2(4,5)1(6)7/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3;(H,6,7).

What are the key properties of 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).