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

C25H21FN4O4 — CID 19285091

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

N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (PubChem CID 19285091) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19285091
• Molecular Formula: C25H21FN4O4
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.15
• IUPAC Name: N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
• SMILES: Cc1cc(OCc2cccc(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H21FN4O4/c1-17-13-22(9-10-23(17)30(32)33)34-16-19-3-2-4-20(14-19)25(31)27-24-11-12-29(28-24)15-18-5-7-21(26)8-6-18/h2-14H,15-16H2,1H3,(H,27,28,31)
• InChIKey: SQUATXCOZWZWGT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	5.12
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 N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (CID 19285091) is N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is Cc1cc(OCc2cccc(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)c2)ccc1[N+](=O)[O-].

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

The InChIKey is SQUATXCOZWZWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-17-13-22(9-10-23(17)30(32)33)34-16-19-3-2-4-20(14-19)25(31)27-24-11-12-29(28-24)15-18-5-7-21(26)8-6-18/h2-14H,15-16H2,1H3,(H,27,28,31).

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

N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide has a molecular weight of 460.47 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19285091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).