N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

C16H17F3N4O4S — CID 43036324

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (PubChem CID 43036324) has the molecular formula C16H17F3N4O4S and a molecular weight of 418.40 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
• PubChem CID: 43036324
• Molecular Formula: C16H17F3N4O4S
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.09
• IUPAC Name: N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
• SMILES: Cc1cc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)n(C2CCS(=O)(=O)C2)n1
• InChI: InChI=1S/C16H17F3N4O4S/c1-10-6-13(23(21-10)12-4-5-28(26,27)9-12)20-14(24)8-22-7-11(16(17,18)19)2-3-15(22)25/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,20,24)
• InChIKey: LMOJIQFGFXENMY-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?

The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (CID 43036324) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.

What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?

The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is Cc1cc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)n(C2CCS(=O)(=O)C2)n1.

What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?

The InChIKey is LMOJIQFGFXENMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4S/c1-10-6-13(23(21-10)12-4-5-28(26,27)9-12)20-14(24)8-22-7-11(16(17,18)19)2-3-15(22)25/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,20,24).

What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide has a molecular weight of 418.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is sourced from PubChem (CID 43036324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).