N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C21H14F3N5O5 — CID 55503213

About N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 55503213) has the molecular formula C21H14F3N5O5 and a molecular weight of 473.37 g/mol. Its IUPAC name is N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 55503213
• Molecular Formula: C21H14F3N5O5
• Molecular Weight: 473.37 g/mol
• Exact Mass: 473.09
• IUPAC Name: N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
• SMILES: Cc1cc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C21H14F3N5O5/c1-11-8-16(28(26-11)13-5-2-4-12(9-13)21(22,23)24)25-17(30)10-27-19(31)14-6-3-7-15(29(33)34)18(14)20(27)32/h2-9H,10H2,1H3,(H,25,30)
• InChIKey: MSTKGVRJKPHXFM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.37
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 55503213) is N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

What is the SMILES notation for N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The canonical SMILES for N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1cc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The InChIKey is MSTKGVRJKPHXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O5/c1-11-8-16(28(26-11)13-5-2-4-12(9-13)21(22,23)24)25-17(30)10-27-19(31)14-6-3-7-15(29(33)34)18(14)20(27)32/h2-9H,10H2,1H3,(H,25,30).

What are the key properties of N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?

N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 473.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 55503213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).