N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide

C21H18ClF3N4O5 — CID 55519908

About N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 55519908) has the molecular formula C21H18ClF3N4O5 and a molecular weight of 498.85 g/mol. Its IUPAC name is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide
• PubChem CID: 55519908
• Molecular Formula: C21H18ClF3N4O5
• Molecular Weight: 498.85 g/mol
• Exact Mass: 498.09
• IUPAC Name: N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide
• SMILES: CCOc1cc(C(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C21H18ClF3N4O5/c1-4-34-18-9-13(15(29(31)32)10-17(18)33-3)20(30)26-19-7-11(2)27-28(19)16-8-12(21(23,24)25)5-6-14(16)22/h5-10H,4H2,1-3H3,(H,26,30)
• InChIKey: LMEQXFJIWOUGDD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.85
LogP ≤ 5	5.42
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide?

The IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 55519908) is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide.

What is the SMILES notation for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide?

The canonical SMILES for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)c([N+](=O)[O-])cc1OC.

What is the InChIKey of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide?

The InChIKey is LMEQXFJIWOUGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O5/c1-4-34-18-9-13(15(29(31)32)10-17(18)33-3)20(30)26-19-7-11(2)27-28(19)16-8-12(21(23,24)25)5-6-14(16)22/h5-10H,4H2,1-3H3,(H,26,30).

What are the key properties of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide?

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 498.85 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55519908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).