(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide

C23H20ClF3N4O8 — CID 118166522

About (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide

(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide (PubChem CID 118166522) has the molecular formula C23H20ClF3N4O8 and a molecular weight of 572.88 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide
• PubChem CID: 118166522
• Molecular Formula: C23H20ClF3N4O8
• Molecular Weight: 572.88 g/mol
• Exact Mass: 572.09
• IUPAC Name: (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide
• SMILES: CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].NC(=O)n1cccn1
• InChI: InChI=1S/C19H15ClF3NO7.C4H5N3O/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;5-4(8)7-3-1-2-6-7/h4-10H,3H2,1-2H3;1-3H,(H2,5,8)
• InChIKey: CFLYYISOVFILOH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide?

The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide (CID 118166522) is (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide.

What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide?

The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide is CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].NC(=O)n1cccn1.

What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide?

The InChIKey is CFLYYISOVFILOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO7.C4H5N3O/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;5-4(8)7-3-1-2-6-7/h4-10H,3H2,1-2H3;1-3H,(H2,5,8).

What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide?

(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide has a molecular weight of 572.88 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide is sourced from PubChem (CID 118166522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).