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

C21H19F3N4O4 — CID 19530848

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

N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19530848) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 19530848
• Molecular Formula: C21H19F3N4O4
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.14
• IUPAC Name: N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3ccc(C(F)(F)F)n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C21H19F3N4O4/c1-12-6-13(2)14(3)18(7-12)32-17-9-15(8-16(10-17)28(30)31)25-20(29)11-27-5-4-19(26-27)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,29)
• InChIKey: SNEGRCVDQDKSAA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.40
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19530848) is N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3ccc(C(F)(F)F)n3)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is SNEGRCVDQDKSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-12-6-13(2)14(3)18(7-12)32-17-9-15(8-16(10-17)28(30)31)25-20(29)11-27-5-4-19(26-27)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,29).

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

N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 448.40 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19530848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).