N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide

C25H20BrFN4O4 — CID 19287546

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (PubChem CID 19287546) has the molecular formula C25H20BrFN4O4 and a molecular weight of 539.36 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19287546
• Molecular Formula: C25H20BrFN4O4
• Molecular Weight: 539.36 g/mol
• Exact Mass: 538.07
• IUPAC Name: N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
• SMILES: Cc1cc(OCc2cccc(C(=O)Nc3nn(Cc4ccccc4F)cc3Br)c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H20BrFN4O4/c1-16-11-20(9-10-23(16)31(33)34)35-15-17-5-4-7-18(12-17)25(32)28-24-21(26)14-30(29-24)13-19-6-2-3-8-22(19)27/h2-12,14H,13,15H2,1H3,(H,28,29,32)
• InChIKey: UTHGAWIIZIYRAY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.36
LogP ≤ 5	5.88
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-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (CID 19287546) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.

What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?

The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is Cc1cc(OCc2cccc(C(=O)Nc3nn(Cc4ccccc4F)cc3Br)c2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?

The InChIKey is UTHGAWIIZIYRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O4/c1-16-11-20(9-10-23(16)31(33)34)35-15-17-5-4-7-18(12-17)25(32)28-24-21(26)14-30(29-24)13-19-6-2-3-8-22(19)27/h2-12,14H,13,15H2,1H3,(H,28,29,32).

What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide has a molecular weight of 539.36 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19287546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).