3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide

C26H21F3N4O4 — CID 19346845

About 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide

3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide (PubChem CID 19346845) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19346845
• Molecular Formula: C26H21F3N4O4
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
• SMILES: Cc1cc(OCc2cccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H21F3N4O4/c1-17-10-23(8-9-24(17)33(35)36)37-16-19-5-2-6-20(11-19)25(34)31-22-13-30-32(15-22)14-18-4-3-7-21(12-18)26(27,28)29/h2-13,15H,14,16H2,1H3,(H,31,34)
• InChIKey: ZINRZXHEJLJOIR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	6.00
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 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide (CID 19346845) is 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide.

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

The canonical SMILES for 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide is Cc1cc(OCc2cccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)c2)ccc1[N+](=O)[O-].

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

The InChIKey is ZINRZXHEJLJOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c1-17-10-23(8-9-24(17)33(35)36)37-16-19-5-2-6-20(11-19)25(34)31-22-13-30-32(15-22)14-18-4-3-7-21(12-18)26(27,28)29/h2-13,15H,14,16H2,1H3,(H,31,34).

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

3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide has a molecular weight of 510.47 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19346845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).