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

C21H19F3N4O4 — CID 19472249

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

1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide (PubChem CID 19472249) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
• PubChem CID: 19472249
• Molecular Formula: C21H19F3N4O4
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.14
• IUPAC Name: 1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
• SMILES: CCn1nc(C)c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)c1C
• InChI: InChI=1S/C21H19F3N4O4/c1-4-27-13(3)19(12(2)26-27)20(29)25-15-9-16(28(30)31)11-18(10-15)32-17-7-5-6-14(8-17)21(22,23)24/h5-11H,4H2,1-3H3,(H,25,29)
• InChIKey: SVYZJDONXHTBFF-UHFFFAOYSA-N
• XLogP: 5.49
• 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	5.49
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 1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide (CID 19472249) is 1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide is CCn1nc(C)c(C(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)c1C.

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

The InChIKey is SVYZJDONXHTBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-4-27-13(3)19(12(2)26-27)20(29)25-15-9-16(28(30)31)11-18(10-15)32-17-7-5-6-14(8-17)21(22,23)24/h5-11H,4H2,1-3H3,(H,25,29).

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

1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide has a molecular weight of 448.40 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,5-dimethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 19472249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).