3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

C20H17F3N4O4 — CID 38113196

About 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (PubChem CID 38113196) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
• PubChem CID: 38113196
• Molecular Formula: C20H17F3N4O4
• Molecular Weight: 434.37 g/mol
• Exact Mass: 434.12
• IUPAC Name: 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
• SMILES: Cc1nn(C)c(C)c1NC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C20H17F3N4O4/c1-11-18(12(2)26(3)25-11)24-19(28)13-5-4-6-15(9-13)31-17-8-7-14(20(21,22)23)10-16(17)27(29)30/h4-10H,1-3H3,(H,24,28)
• InChIKey: XGRNEAJCIVBRIC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	5.01
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 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?

The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (CID 38113196) is 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.

What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?

The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is Cc1nn(C)c(C)c1NC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.

What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?

The InChIKey is XGRNEAJCIVBRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-11-18(12(2)26(3)25-11)24-19(28)13-5-4-6-15(9-13)31-17-8-7-14(20(21,22)23)10-16(17)27(29)30/h4-10H,1-3H3,(H,24,28).

What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?

3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide has a molecular weight of 434.37 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is sourced from PubChem (CID 38113196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).