N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C₁₆H₁₉F₃N₄O₅S — CID 155842250

About N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842250) has the molecular formula C₁₆H₁₉F₃N₄O₅S and a molecular weight of 436.41 g/mol. Its IUPAC name is N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155842250
• Molecular Formula: C₁₆H₁₉F₃N₄O₅S
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.10
• IUPAC Name: N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COCCn1cc2c(n1)C(CNC(=O)c1cscn1)OCC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H18N4O3S.C2HF3O2/c1-20-5-3-18-7-10-2-4-21-12(13(10)17-18)6-15-14(19)11-8-22-9-16-11;3-2(4,5)1(6)7/h7-9,12H,2-6H2,1H3,(H,15,19);(H,6,7)
• InChIKey: ULDAIABGFWWMHF-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155842250) is N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is COCCn1cc2c(n1)C(CNC(=O)c1cscn1)OCC2.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ULDAIABGFWWMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S.C2HF3O2/c1-20-5-3-18-7-10-2-4-21-12(13(10)17-18)6-15-14(19)11-8-22-9-16-11;3-2(4,5)1(6)7/h7-9,12H,2-6H2,1H3,(H,15,19);(H,6,7).

What are the key properties of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155842250 — identifiers, structure, computed properties (public domain)

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