4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

C19H14BrF3N4O4 — CID 19267505

About 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (PubChem CID 19267505) has the molecular formula C19H14BrF3N4O4 and a molecular weight of 499.24 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
• PubChem CID: 19267505
• Molecular Formula: C19H14BrF3N4O4
• Molecular Weight: 499.24 g/mol
• Exact Mass: 498.02
• IUPAC Name: 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
• SMILES: CCn1cc(Br)c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C19H14BrF3N4O4/c1-2-26-10-16(20)17(25-26)18(28)24-12-7-13(27(29)30)9-15(8-12)31-14-5-3-4-11(6-14)19(21,22)23/h3-10H,2H2,1H3,(H,24,28)
• InChIKey: UOSNTADTAFLIRP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.24
LogP ≤ 5	5.64
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 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (CID 19267505) is 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)n1.

What is the InChIKey of 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?

The InChIKey is UOSNTADTAFLIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N4O4/c1-2-26-10-16(20)17(25-26)18(28)24-12-7-13(27(29)30)9-15(8-12)31-14-5-3-4-11(6-14)19(21,22)23/h3-10H,2H2,1H3,(H,24,28).

What are the key properties of 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?

4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide has a molecular weight of 499.24 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19267505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).