5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide

C23H17F3N4O5 — CID 19346795

About 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19346795) has the molecular formula C23H17F3N4O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19346795
• Molecular Formula: C23H17F3N4O5
• Molecular Weight: 486.41 g/mol
• Exact Mass: 486.12
• IUPAC Name: 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C23H17F3N4O5/c24-23(25,26)16-5-3-4-15(10-16)12-29-13-17(11-27-29)28-22(31)21-9-8-18(35-21)14-34-20-7-2-1-6-19(20)30(32)33/h1-11,13H,12,14H2,(H,28,31)
• InChIKey: JQRVFPHRUDYGQJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	5.28
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 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19346795) is 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc(COc2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?

The InChIKey is JQRVFPHRUDYGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O5/c24-23(25,26)16-5-3-4-15(10-16)12-29-13-17(11-27-29)28-22(31)21-9-8-18(35-21)14-34-20-7-2-1-6-19(20)30(32)33/h1-11,13H,12,14H2,(H,28,31).

What are the key properties of 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?

5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 486.41 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19346795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).