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

C24H19F3N4O5 — CID 19346883

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

5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19346883) has the molecular formula C24H19F3N4O5 and a molecular weight of 500.43 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19346883
• Molecular Formula: C24H19F3N4O5
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.13
• IUPAC Name: 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H19F3N4O5/c1-15-9-19(5-7-21(15)31(33)34)35-14-20-6-8-22(36-20)23(32)29-18-11-28-30(13-18)12-16-3-2-4-17(10-16)24(25,26)27/h2-11,13H,12,14H2,1H3,(H,29,32)
• InChIKey: ZBMRNAJJZIIIBF-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	5.59
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-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19346883) is 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)o2)ccc1[N+](=O)[O-].

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

The InChIKey is ZBMRNAJJZIIIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O5/c1-15-9-19(5-7-21(15)31(33)34)35-14-20-6-8-22(36-20)23(32)29-18-11-28-30(13-18)12-16-3-2-4-17(10-16)24(25,26)27/h2-11,13H,12,14H2,1H3,(H,29,32).

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

5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19346883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).